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[ CAS No. 129825-11-2 ] {[proInfo.proName]}

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Chemical Structure| 129825-11-2
Chemical Structure| 129825-11-2
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Product Details of [ 129825-11-2 ]

CAS No. :129825-11-2 MDL No. :MFCD03094146
Formula : C9H6ClF3O Boiling Point : -
Linear Structure Formula :- InChI Key :UYNMUXTXDHJBEN-UHFFFAOYSA-N
M.W : 222.59 Pubchem ID :2773851
Synonyms :

Calculated chemistry of [ 129825-11-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.65
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 3.84
Log Po/w (WLOGP) : 4.71
Log Po/w (MLOGP) : 3.37
Log Po/w (SILICOS-IT) : 3.84
Consensus Log Po/w : 3.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.82
Solubility : 0.0334 mg/ml ; 0.00015 mol/l
Class : Soluble
Log S (Ali) : -3.89
Solubility : 0.0284 mg/ml ; 0.000128 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.24
Solubility : 0.0127 mg/ml ; 0.0000571 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.53

Safety of [ 129825-11-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 129825-11-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 129825-11-2 ]

[ 129825-11-2 ] Synthesis Path-Downstream   1~50

  • 3
  • [ 129825-11-2 ]
  • 6-cyclopropylmethyl-7-ethyl-2-(4-isopropyl-2-trifluoromethyl-phenyl)-4-methyl-7,8-dihydro-6<i>H</i>-1,3,6,8a-tetraaza-acenaphthylene [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: PdCl2(dppf); KOAc / toluene / 48 h / Heating 2: 3.78 g / aq. sodium carbonate; barium hydroxide; Pd(PPh3)4 / toluene; ethanol / 100 °C 3: tetrahydrofuran; toluene / 2.5 h / 20 - 60 °C 4: 45 percent / MgSO4; p-toluenesulfonic acid; trifluoroacetic acid / toluene / 16 h / Heating 5: H2 / PtO / ethanol / 1 h / 2068.59 Torr
  • 5
  • [ 129825-11-2 ]
  • [ 866141-79-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: PdCl2(dppf); KOAc / toluene / 48 h / Heating 2: 3.78 g / aq. sodium carbonate; barium hydroxide; Pd(PPh3)4 / toluene; ethanol / 100 °C 3: tetrahydrofuran; toluene / 2.5 h / 20 - 60 °C 4: 45 percent / MgSO4; p-toluenesulfonic acid; trifluoroacetic acid / toluene / 16 h / Heating
  • 6
  • [ 129825-11-2 ]
  • 2-[4-(6-cyclopropylmethyl-7-ethyl-4-methyl-7,8-dihydro-6<i>H</i>-1,3,6,8a-tetraaza-acenaphthylen-2-yl)-3-trifluoromethyl-phenyl]-propan-2-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: PdCl2(dppf); KOAc / toluene / 48 h / Heating 2: 3.78 g / aq. sodium carbonate; barium hydroxide; Pd(PPh3)4 / toluene; ethanol / 100 °C 3: tetrahydrofuran; toluene / 2.5 h / 20 - 60 °C
  • 7
  • [ 348-84-5 ]
  • [ 129825-11-2 ]
YieldReaction ConditionsOperation in experiment
95% With oxalyl dichloride; triethylamine; In dichloromethane; dimethyl sulfoxide; at -78℃; [4-CHLORO-3- (TRIFLUOROMETHYL)] benzylaldhyde (3.0 g, 14.4 mmol) in diethyl ether was cooled [TO-78 C. METHYLMAGNESIUM] chloride (3. 0M solution in THF, 29 mmol) was added dropwise. The reaction was warmed up slowly [TO-20] C. TLC showed the reaction was complete. It was quenched with saturated amonium chloride solution. The aqueous layer was extracted with ethyl acetate, organic layer wre combined and washed with water, brine, and dried with magnesium sulfate. This gave [1- (4-CHLORO-3-TRIFLUOROMETHYLPHENYL)] ethanol (3.2g, [99%)] after the solvent was removed under reduced pressure. [1- (4-CHLORO-4-TRIFLUOROMETHYL-] phenyl) ethanol was then oxidized by [SWERN] oxidation (2.5 eq. DMSO, 1.2 eq. oxyal chloride, 5 eq. triethylamine, [60ML] of [DICHLOROMETHANE,-78] C). The resulting 1- (3-chloro-4- trifluoromethylphenyl) ethanone (3 g, 95% yield) was brominated according to a literature [PROCEDURE (HORNG-CHIH, HUANG ET AL. , J. MED. CHEM. ; 1996, VOL. 39,253-266). 4-CHLORO-3- (TRIFLUOROMETHYL) -PHENACYL BROMIDE WAS OBTAINED IN 70% YIELD. LC/MS (ES+) M/E 303 [M+1]]
87% With pyridinium chlorochromate; In dichloromethane; at 20℃; The compound 149A (2.62 g, 11.7 mmol) is dissolved in53 mL of DCM in the presence of 3.8 g of celite. PCC(3.77 g, 17.5 mmol) is added at room temperature and the reaction medium is stirred overnight before being filtered. The filtrate is concentrated under reduced pressure. The thereby obtained residue is purified on a column of 80 g of silica (32 mL / min, gradient of 0% to 30% EtOAc in heptane in 26 minutes), in order to obtain the compound 149B (2.27 g, 87%) .HPLC: RT = 5.84 min, 97% (colonne XBridge)1H NMR, dmso-de, delta (ppm) : 2.65 (s, 3H); 7.92 (d, IH); 8.22-8.27 (m, 2H) .
  • 8
  • [ 129825-11-2 ]
  • [ 125486-96-6 ]
  • [ 1045771-63-8 ]
YieldReaction ConditionsOperation in experiment
84% With caesium carbonate In 1,4-dioxane at 120℃; for 15h;
  • 9
  • [ 129825-11-2 ]
  • [ 1100768-05-5 ]
YieldReaction ConditionsOperation in experiment
69% With sodium hydrogensulfide In 1-methyl-pyrrolidin-2-one at 140 - 160℃; for 3h; 74.1 Sodium hydrogen sulfide hydrate (NaSHxH2O) (15.81 g, 213.4 mmol) ) was dehydrated in N-methylpyrrolidone (150 ml) at 160 0C under argon. 4-Chloro-3- trifluoromethyl)acetophenone (19.00 g, 85.36 mmol) was added to the mixture at 140 0C and stirring was continued for 3 h at 160 0C. The solvent was removed under reduced pressure and water (100 ml) and hydrochloric acid (6 N) were added to the crude product. The precipitate was filtered, washed and purified by silica gel chromatography using ethyl acetate/n-heptane to yield 13.00 g (yield: 69%) of the. desired product.
  • 11
  • [ 129825-11-2 ]
  • [ 3124-37-6 ]
  • [ 1257310-75-0 ]
YieldReaction ConditionsOperation in experiment
91% With palladium diacetate; caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In 1,4-dioxane at 120℃; for 15h; Inert atmosphere;
  • 12
  • [ 129825-11-2 ]
  • C25H26ClF3N4O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: hydrogenchloride / ethanol; water / Reflux 2: methanol; sodium tetrahydroborate / 0 °C 3: tetrahydrofuran / 20 °C
  • 13
  • [ 129825-11-2 ]
  • [ 1083076-04-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: hydrogenchloride / ethanol; water / Reflux 2: methanol; sodium tetrahydroborate / 0 °C 3: tetrahydrofuran / 20 °C 4: ammonium hydroxide
  • 14
  • [ 129825-11-2 ]
  • [ 1369891-72-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hydrogenchloride / ethanol; water / Reflux 2: methanol; sodium tetrahydroborate / 0 °C
  • 15
  • [ 129825-11-2 ]
  • C13H9ClF3NO2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: trichlorophosphate / 0.25 h / 25 °C 1.2: 0.5 h / 20 - 60 °C 1.3: 0.5 h 2.1: natrium; methanol / 0.5 h / Reflux
Multi-step reaction with 2 steps 1.1: trichlorophosphate / 25 °C 1.3: 0.5 h 2.1: sodium methoxide / methanol / 0.5 h / Reflux
  • 16
  • [ 129825-11-2 ]
  • C12H7ClF3NO2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: trichlorophosphate / 0.25 h / 25 °C 1.2: 0.5 h / 20 - 60 °C 1.3: 0.5 h 2.1: natrium; methanol / 0.5 h / Reflux 3.1: potassium hydroxide / methanol; lithium hydroxide monohydrate / 3 h / Reflux
Multi-step reaction with 3 steps 1.1: trichlorophosphate / 25 °C 1.3: 0.5 h 2.1: sodium methoxide / methanol / 0.5 h / Reflux 3.1: potassium hydroxide / methanol; lithium hydroxide monohydrate / 3 h / Reflux
  • 17
  • [ 129825-11-2 ]
  • C13H5ClF3NO3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: trichlorophosphate / 0.25 h / 25 °C 1.2: 0.5 h / 20 - 60 °C 1.3: 0.5 h 2.1: natrium; methanol / 0.5 h / Reflux 3.1: potassium hydroxide / methanol; lithium hydroxide monohydrate / 3 h / Reflux 4.1: tetrahydrofuran; toluene / 2 h / 20 °C
Multi-step reaction with 4 steps 1.1: trichlorophosphate / 25 °C 1.3: 0.5 h 2.1: sodium methoxide / methanol / 0.5 h / Reflux 3.1: potassium hydroxide / methanol; lithium hydroxide monohydrate / 3 h / Reflux 4.1: tetrahydrofuran; toluene / 2.5 h
  • 18
  • [ 129825-11-2 ]
  • 5-(3’-trifluoromethyl,4’-Chlorophenyl)-3-[(N-ethylbenzylamino)carbonylamino]thiophen-2-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: trichlorophosphate / 0.25 h / 25 °C 1.2: 0.5 h / 20 - 60 °C 1.3: 0.5 h 2.1: sodium; methanol / 0.5 h / Reflux 3.1: potassium hydroxide / methanol; water / 3 h / Reflux 4.1: tetrahydrofuran; toluene / 2 h / 20 °C 5.1: water / 100 °C
  • 19
  • [ 129825-11-2 ]
  • [ 33513-42-7 ]
  • C10H4Cl2F3N [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: N,N-dimethyl-formamide With trichlorophosphate at 25℃; for 0.25h; Stage #2: 1-[4-chloro-3-(trifluoromethyl)phenyl]ethanone at 20 - 60℃; for 0.5h; Stage #3: With hydroxyamino hydrochloride for 0.5h; 6.1.2.1. General procedure for the synthesis of 5-aryl-3-amino-2-carboxylic acid methyl ester (II). General procedure: POCl3 (26.1 g, 0.17 mol) was added dropwise to DMF (24.9 g, 0.34 mol) maintaining the temperature beyond 25 °C (cooling in ice bath) and stirred for additional 15 min. The acetophenone I (85.0 mmol) was added slowly and the temperature was kept between 40 and 60 °C. After complete addition, the mixture was stirred for 30 min at room temperature. Hydroxylamine hydrochloride (23.6 g,0.34 mol) was carefully added portionwise (exothermic reaction) and the reaction was stirred for additional 30 min without heating. After cooling to room temperature, the mixture was poured into ice water (300 mL). The precipitated b-chloro-cinnamonitrile was collected by filtration, washed with H2O(2 50 mL) and dried under reduced pressure over CaCl2. In the next step sodium (1.93 g, 84.0 mmol) was dissolved in MeOH(85 mL) and methylthioglycolate (6.97 g, 65.6 mmol) was added to the stirred solution. The b-chloro-cinnamonitrile (61.1 mmol) was added and the mixture was heated to reflux for 30 min. After cooling to room temperature, the mixture was poured into icewater (300 mL). The precipitated solid was collected by filtration, washed with H2O (2 50 mL) and dried under reduced pressure over CaCl2. If necessary, recrystallisation from EtOH was performed.
Stage #1: N,N-dimethyl-formamide With trichlorophosphate at 25℃; Stage #2: 1-[4-chloro-3-(trifluoromethyl)phenyl]ethanone Stage #3: With hydroxyamino hydrochloride for 0.5h;
  • 20
  • [ 129825-11-2 ]
  • [ 411235-57-9 ]
  • 1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium phosphate; palladium diacetate; tricyclohexylphosphine In water; toluene for 5h; Reflux; 124 Reference Production Example 124 Reference Production Example 124 A mixture of 0.45 g of 1-(4-chloro-3-trifluoromethylphenyl)ethanone, 0.22 g of cyclopropylboronic acid, 0.02 g of palladium acetate, 0.06 g of tricyclohexylphosphine, 1. 49 g of potassium phosphate, 10 mL of toluene, and 0.5 mL of water was reacted by heating under reflux for 5 hours and the thus obtained crude product was subjected to silica gel column chromatography to obtain 4'-cyclopropyl-3'-trifluoromethylacetophenone (C124A). 1H-NMR (CDCl3) δ (ppm): 8.19 (1H, s), 8.01 (1H, d, J = 7.8 Hz), 7.07 (1H, d, J = 8.2 Hz), 2.61 (3H, s), 2.31-2.24 (1H, m), 1.18-1.13 (2H, m), 0.88-0.86 (2H, m).
1 g With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; palladium diacetate In water; toluene at 100℃; for 3h; Inert atmosphere; 38 Preparation Example 38 Preparation Example 38 A mixture of 1-[4-chloro-3-(trifluoromethyl)phenyl]ethanone (1.0 g), cyclopropylboronic acid (780 mg), dicyclohexyl (2',6'-dimethoxybiphenyl-2-yl)phosphine (185 mg), tripotassium phosphate (3.0 g), palladium acetate (II) (51 mg), toluene (10 mL), and water (1 mL) was stirred at 100°C for 3 hours under an argon atmosphere. The reaction mixture was cooled to room temperature, ethyl acetate and water were added thereto, and the insoluble materials were separated by filtration. The filtrate was extracted with ethyl acetate and the organic layer was washed with saturated brine, dried over anhydrous magnesium sulfate, and then concentrated under reduced pressure. The residue was purified by silica gel column chromatography (hexane-ethyl acetate) to obtain 1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethanone (1.0 g) as an oil.
1 g With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; palladium diacetate In water; toluene at 100℃; for 3h; Inert atmosphere; 33 Preparation Example 33 A mixture of 1-[4-chloro-3-(trifluoromethyl)phenyl]ethanone (1.0 g), cyclopropylboronic acid (780 mg), dicyclohexyl(2’,6’-dimethoxybiphenyl-2-yl)phosphine (185 mg), tripotassium phosphate (3.0 g), palladium acetate (II) (51mg), toluene (10 mL), and water (1.0 mL) was stirred at 100°C for 3 hours under an argon atmosphere, and then cooledto room temperature. Ethyl acetate and water were added to the reaction mixture, insoluble materials were removed byfiltration, and then the filtrate was extracted with ethyl acetate. The organic layer was washed with saturated brine, driedover anhydrous magnesium sulfate, and concentrated under reduced pressure. The obtained residue was purified withsilica gel column chromatography (hexane-ethyl acetate) to obtain 1-[4-cyclopropyl-3-(trifluoromethyl)phenyl]ethanone(1.0 g) as an oil.
  • 21
  • [ 129825-11-2 ]
  • [ 98-80-6 ]
  • 1-(4-phenyl-3-trifluoromethylphenyl)ethanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium fluoride; palladium diacetate; XPhos In tetrahydrofuran for 15h; Reflux; 136 Reference Production Example 136 Reference Production Example 136 (0875) A mixture of 0.45 g of 1-(4-chloro-3-trifluoromethylphenyl)ethanone, 0.22 g of phenylboronic acid, 0.02 g of palladium acetate, 2-(dichlorohexylphosphino)-2',4', 0.03 g of 6'-triisopropyl-1,1'-biphenyl, 0.52 g of potassium fluoride, and 5 mL of tetrahydrofuran was reacted while heating under reflux for 15 hours. The obtained crude product was subjected to silica gel column chromatography to obtain 1-(4-phenyl-3-trifluoromethylphenyl)ethanone (C136A). 1H-NMR (CDCl3) δ (ppm) : 8.34 (1H, s), 8.13 (1H, d, J = 7.9 Hz), 7.47-7.41 (4H, m), 7.33-7.31 (2H, m), 2.67 (3H, s).
  • 22
  • [ 129825-11-2 ]
  • [ 17356-08-0 ]
  • [ 240136-66-7 ]
YieldReaction ConditionsOperation in experiment
93% Stage #1: 1-(4-chloro-3-(trifluoromethyl)phenyl)ethanone With phenyltrimethylammonium tribromide In tetrahydrofuran at 20℃; for 0.5h; Stage #2: thiourea In ethanol at 80℃; for 3h; 6.3.13. 4-[4-Methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (38) General procedure: 1-[4-Methoxy-3-(trifluoromethyl)phenyl]ethanone (35, 15 g) andtetrahydrofuran (270 mL) were mixed, and phenyltrimethylammoniumtribromide (28.42 g) was added thereto, followed by stirring at roomtemperature for 30 min. The precipitated insoluble materials were separatedby filtration and the filtrate was concentrated under reducedpressure.The obtained residue and ethanol (260 mL) were mixed, andthiourea (6.81 g) was added thereto, followed by stirring at 80 °C for3 h. The reaction mixture was cooled to room temperature, and water, a1 M aqueous sodium hydroxide solution, and ethyl acetate were added.The organic layer was washed with a 1 M aqueous sodium hydroxidesolution, water, and a saturated aqueous sodium chloride solution, anddried over anhydrous magnesium sulfate. The insoluble materials wereseparated by filtration and the filtrate was concentrated under reducedpressure. The residue was purified by silica gel column chromatography(hexane-ethyl acetate) to obtain 38 (16.18 g, 86%) as a white solid:
24 g Stage #1: 1-(4-chloro-3-(trifluoromethyl)phenyl)ethanone With phenyltrimethylammonium tribromide In tetrahydrofuran at 20℃; for 2h; Stage #2: thiourea In ethanol at 80℃; for 5h; 213 Preparation Example 213 Phenyltrimethylammonium tribromide (44 g) was added to a mixture of 1-[4-chloro-3-(trifluoromethyl)phenyl]ethanone(25 g) and tetrahydrofuran (300 mL), and the reaction mixture was stirred at room temperature for 2 hours. Theinsoluble materials were separated by filtration, and the filtrate was concentrated under reduced pressure. The obtainedcompound and ethanol (300 mL) were mixed, and thiourea (10 g) was added to the mixture, and then was stirred at80°C for 5 hours. The reaction mixture was cooled to room temperature, and the precipitated solid was collected byfiltration. The filtrate was concentrated under reduced pressure, and the precipitated solid was washed with ethyl acetate,and was collected by filtration. This solid was combined with the solid which was previously collected by filtration, and the combined solid was dispersed into ethyl acetate and a saturated aqueous sodium hydrogen carbonate solution soas to extract with ethyl acetate. The organic layer was washed with water and saturated brine, dried over anhydroussodium sulfate, and then concentrated under reduced pressure. The obtained solid was washed with hexane, collectedby filtration, and dried to obtain 4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (24 g) as a solid.
  • 23
  • [ 129825-11-2 ]
  • N-{4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: phenyltrimethylammonium tribromide / tetrahydrofuran / 2 h / 20 °C 1.2: 5 h / 80 °C 2.1: pyridine / 4 h / 60 °C
  • 24
  • [ 129825-11-2 ]
  • methyl {2-acetamide-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-yl}acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: phenyltrimethylammonium tribromide / tetrahydrofuran / 2 h / 20 °C 1.2: 5 h / 80 °C 2.1: pyridine / 4 h / 60 °C 3.1: acetic acid / water / 0.5 h / 170 °C / Microwave irradiation
  • 25
  • [ 129825-11-2 ]
  • 3-[(2S)-4-{6-[(4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2R)-2-methylpyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl)amino]-5-fluoropyrimidin-4-yl}-2-(methoxymethyl)piperazin-1-yl]propanoic acid trihydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: phenyltrimethylammonium tribromide / tetrahydrofuran / 2 h / 20 °C 1.2: 5 h / 80 °C 2.1: pyridine / 4 h / 60 °C 3.1: acetic acid / water / 0.5 h / 170 °C / Microwave irradiation 4.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1 h / 120 - 140 °C / Microwave irradiation 5.1: water; sodium hydroxide / ethanol / 4 h / 100 °C / Inert atmosphere 6.1: tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; caesium carbonate / toluene / 5 h / 100 °C / Inert atmosphere 7.1: water; sodium hydroxide / tetrahydrofuran; ethanol / 2 h / 20 °C
  • 26
  • [ 129825-11-2 ]
  • ethyl 3-(4-{2-[(4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2R)-2-methylpyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl)amino]pyridin-4-yl}piperazin-1-yl)propanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1.1: phenyltrimethylammonium tribromide / tetrahydrofuran / 2 h / 20 °C 1.2: 5 h / 80 °C 2.1: pyridine / 4 h / 60 °C 3.1: acetic acid / water / 0.5 h / 170 °C / Microwave irradiation 4.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1 h / 120 - 140 °C / Microwave irradiation 5.1: water; sodium hydroxide / ethanol / 4 h / 100 °C / Inert atmosphere 6.1: 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate / toluene; water / 4 h / 100 °C / Inert atmosphere 7.1: hydrogenchloride / tetrahydrofuran; 1,4-dioxane / 3 h / 20 °C 8.1: ethanol / 0.5 h / 100 °C / Microwave irradiation; Sealed tube
  • 27
  • [ 129825-11-2 ]
  • 3-(4-{2-[(4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2R)-2-methylpyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl)amino]pyridin-4-yl}piperazin-1-yl)propanoic acid trihydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 9 steps 1.1: phenyltrimethylammonium tribromide / tetrahydrofuran / 2 h / 20 °C 1.2: 5 h / 80 °C 2.1: pyridine / 4 h / 60 °C 3.1: acetic acid / water / 0.5 h / 170 °C / Microwave irradiation 4.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1 h / 120 - 140 °C / Microwave irradiation 5.1: water; sodium hydroxide / ethanol / 4 h / 100 °C / Inert atmosphere 6.1: 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate / toluene; water / 4 h / 100 °C / Inert atmosphere 7.1: hydrogenchloride / tetrahydrofuran; 1,4-dioxane / 3 h / 20 °C 8.1: ethanol / 0.5 h / 100 °C / Microwave irradiation; Sealed tube 9.1: water; sodium hydroxide / tetrahydrofuran; ethanol / 0.5 h / 50 °C
  • 28
  • [ 129825-11-2 ]
  • C30H36ClF3N6O2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: phenyltrimethylammonium tribromide / tetrahydrofuran / 2 h / 20 °C 1.2: 5 h / 80 °C 2.1: pyridine / 4 h / 60 °C 3.1: acetic acid / water / 0.5 h / 170 °C / Microwave irradiation 4.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1 h / 120 - 140 °C / Microwave irradiation 5.1: water; sodium hydroxide / ethanol / 4 h / 100 °C / Inert atmosphere 6.1: 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate / toluene; water / 4 h / 100 °C / Inert atmosphere
  • 29
  • [ 129825-11-2 ]
  • C25H28ClF3N6S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: phenyltrimethylammonium tribromide / tetrahydrofuran / 2 h / 20 °C 1.2: 5 h / 80 °C 2.1: pyridine / 4 h / 60 °C 3.1: acetic acid / water / 0.5 h / 170 °C / Microwave irradiation 4.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1 h / 120 - 140 °C / Microwave irradiation 5.1: water; sodium hydroxide / ethanol / 4 h / 100 °C / Inert atmosphere 6.1: 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate / toluene; water / 4 h / 100 °C / Inert atmosphere 7.1: hydrogenchloride / tetrahydrofuran; 1,4-dioxane / 3 h / 20 °C
  • 30
  • [ 129825-11-2 ]
  • 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2R)-2-methylpyrrolidin-1-yl]methyl}-1,3-thiazol-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: phenyltrimethylammonium tribromide / tetrahydrofuran / 2 h / 20 °C 1.2: 5 h / 80 °C 2.1: pyridine / 4 h / 60 °C 3.1: acetic acid / water / 0.5 h / 170 °C / Microwave irradiation 4.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1 h / 120 - 140 °C / Microwave irradiation 5.1: water; sodium hydroxide / ethanol / 4 h / 100 °C / Inert atmosphere
  • 31
  • [ 129825-11-2 ]
  • ethyl 3-[(2S)-4-{6-[(4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2R)-2-methylpyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl)amino]-5-fluoropyrimidin-4-yl}-2-(methoxymethyl)piperazin-1-yl]propanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: phenyltrimethylammonium tribromide / tetrahydrofuran / 2 h / 20 °C 1.2: 5 h / 80 °C 2.1: pyridine / 4 h / 60 °C 3.1: acetic acid / water / 0.5 h / 170 °C / Microwave irradiation 4.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1 h / 120 - 140 °C / Microwave irradiation 5.1: water; sodium hydroxide / ethanol / 4 h / 100 °C / Inert atmosphere 6.1: tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; caesium carbonate / toluene / 5 h / 100 °C / Inert atmosphere
  • 32
  • [ 129825-11-2 ]
  • N-(4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2R)-2-methylpyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl)acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: phenyltrimethylammonium tribromide / tetrahydrofuran / 2 h / 20 °C 1.2: 5 h / 80 °C 2.1: pyridine / 4 h / 60 °C 3.1: acetic acid / water / 0.5 h / 170 °C / Microwave irradiation 4.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1 h / 120 - 140 °C / Microwave irradiation
  • 33
  • [ 129825-11-2 ]
  • 2,2-dichloro-1-(4-chloro-3-(trifluoromethyl)phenyl)ethan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
70.8% Stage #1: 1-(4-chloro-3-(trifluoromethyl)phenyl)ethanone With ammonium chloride In acetonitrile for 0.0833333h; Stage #2: With 1,3-dichloro-5,5-dimethylhydantoin In acetonitrile at 40℃; for 16h; 2.4 Synthesis of 2,2-dichloro-1-(pyridin-2-yl)ethan-1-one (10) General procedure: A mixture of NH4Cl (0.14 g, 2.5 mmol), 1-(pyridin-2-yl)ethan-1-one (0.6 g, 5.0 mmol), and 20.0 mL of acetonitrile wasstirred for 5 minutes, then DCDMH (1.95 g, 10 mmol) was added, the mixture was stirred for 16 hours at 40 oC. Aftercompletion of the reaction, solvent was removed and ethyl acetate (20 mL) was added. Then the ethyl acetate was washedtwice with water (20 mL), the organic phase was dried over anhydrous sodium sulfate and subsequently the solvent wasevaporated under reduced pressure. The residues were purified by silica gel column chromatography to give 10 as yellowoil. Yield: 78.7 %.
  • 34
  • [ 129825-11-2 ]
  • [ 1100768-06-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydrogensulfide / 1-methyl-pyrrolidin-2-one / 3 h / 140 - 160 °C 2: N-ethyl-N,N-diisopropylamine; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / tris-(dibenzylideneacetone)dipalladium(0) / 1,4-dioxane / 0.5 h / 150 °C / microwave
  • 35
  • [ 129825-11-2 ]
  • [ 1100768-07-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: sodium hydrogensulfide / 1-methyl-pyrrolidin-2-one / 3 h / 140 - 160 °C 2: N-ethyl-N,N-diisopropylamine; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / tris-(dibenzylideneacetone)dipalladium(0) / 1,4-dioxane / 0.5 h / 150 °C / microwave 3: Oxone / tetrahydrofuran; methanol; water / 96 h / 0 - 20 °C
  • 36
  • [ 129825-11-2 ]
  • [ 1100768-08-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: sodium hydrogensulfide / 1-methyl-pyrrolidin-2-one / 3 h / 140 - 160 °C 2: N-ethyl-N,N-diisopropylamine; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / tris-(dibenzylideneacetone)dipalladium(0) / 1,4-dioxane / 0.5 h / 150 °C / microwave 3: Oxone / tetrahydrofuran; methanol; water / 96 h / 0 - 20 °C 4: ammonium acetate; sodium cyanoborohydride / methanol / 16 h / 20 °C
  • 37
  • [ 129825-11-2 ]
  • [ 1100768-04-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: sodium hydrogensulfide / 1-methyl-pyrrolidin-2-one / 3 h / 140 - 160 °C 2: N-ethyl-N,N-diisopropylamine; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / tris-(dibenzylideneacetone)dipalladium(0) / 1,4-dioxane / 0.5 h / 150 °C / microwave 3: Oxone / tetrahydrofuran; methanol; water / 96 h / 0 - 20 °C 4: ammonium acetate; sodium cyanoborohydride / methanol / 16 h / 20 °C 5: O-<[cyano(ethoxycarbonyl)methylene]amino>-1,1,3,3-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 2 h / 20 °C
  • 38
  • [ 34328-46-6 ]
  • [ 129825-11-2 ]
  • 39
  • [ 129825-11-2 ]
  • 5-[4'-chloro-2-(trifluoromethyl)biphenyl-4-yl]-3,6-dihydro-2H-1,3,4-oxadiazin-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: acetic acid; hydrogen bromide; bromine / 20 °C / Inert atmosphere 2: sodium formate; sodium hydrogencarbonate / acetonitrile; water / 4 h / 65 °C / Inert atmosphere 3: hydrogenchloride / water; methanol / 24 h / 20 °C / pH 5.5 / Inert atmosphere 4: potassium carbonate / acetonitrile / 3 h / 60 °C / Inert atmosphere 5: XPhos; chloro(2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1‘-biphenyl)[2-(2’-amino-1,1‘-biphenyl’)]palladium(II); potassium carbonate / water; 1,4-dioxane / 2 h / 80 °C / Inert atmosphere
  • 40
  • [ 129825-11-2 ]
  • 5-[4-(6-methylpyridin-3-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazin-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: acetic acid; hydrogen bromide; bromine / 20 °C / Inert atmosphere 2: sodium formate; sodium hydrogencarbonate / acetonitrile; water / 4 h / 65 °C / Inert atmosphere 3: hydrogenchloride / water; methanol / 24 h / 20 °C / pH 5.5 / Inert atmosphere 4: potassium carbonate / acetonitrile / 3 h / 60 °C / Inert atmosphere 5: XPhos; chloro(2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1‘-biphenyl)[2-(2’-amino-1,1‘-biphenyl’)]palladium(II); potassium carbonate / water; 1,4-dioxane / 2 h / 80 °C / Inert atmosphere
  • 41
  • [ 129825-11-2 ]
  • 5-[4-(pyridin-3-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-1,3,4-oxadiazin-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: acetic acid; hydrogen bromide; bromine / 20 °C / Inert atmosphere 2: sodium formate; sodium hydrogencarbonate / acetonitrile; water / 4 h / 65 °C / Inert atmosphere 3: hydrogenchloride / water; methanol / 24 h / 20 °C / pH 5.5 / Inert atmosphere 4: potassium carbonate / acetonitrile / 3 h / 60 °C / Inert atmosphere 5: XPhos; chloro(2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1‘-biphenyl)[2-(2’-amino-1,1‘-biphenyl’)]palladium(II); potassium carbonate / water; 1,4-dioxane / 2 h / 80 °C / Inert atmosphere
  • 42
  • [ 129825-11-2 ]
  • 5-[4'-amino-2-(trifluoromethyl)biphenyl-4-yl]-3,6-dihydro-2H-1,3,4-oxadiazin-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: acetic acid; hydrogen bromide; bromine / 20 °C / Inert atmosphere 2: sodium formate; sodium hydrogencarbonate / acetonitrile; water / 4 h / 65 °C / Inert atmosphere 3: hydrogenchloride / water; methanol / 24 h / 20 °C / pH 5.5 / Inert atmosphere 4: potassium carbonate / acetonitrile / 3 h / 60 °C / Inert atmosphere 5: XPhos; chloro(2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1‘-biphenyl)[2-(2’-amino-1,1‘-biphenyl’)]palladium(II); potassium carbonate / water; 1,4-dioxane / 2 h / 80 °C / Inert atmosphere
  • 43
  • [ 129825-11-2 ]
  • [ 630404-09-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogen bromide; bromine; acetic acid at 20℃; Inert atmosphere; Intermediate 17 2-Bromo-1 -[4-chloro-3-(trifluoromethyl)phenyl]ethanone 1 - [4-chloro-3-(trifluoromethyl)phenyl]ethanone (3.76 g, 16.9 mmol, CAS 129825-1 1 -2) was dissolved in acetic acid (15,5 mL), and bromine (870 μΙ_, 17 mmol) and hydrogen bromide (46 μΙ_, 840 μιηοΙ) were added. The reaction mixture was stirred overnight at room temperature. Then the reaction was poured into iced water, adjusted to pH 5 with aqueous sodium hydrogencarbonate solution, the brown precipitate was filtered off, washed with water and dried, to obtain 3.50 g of the crude title compound LC-MS (Method 1): Rt = 1.29 min; MS (ESIpos): m/z = 301 [M+H]+
  • 44
  • [ 129825-11-2 ]
  • [ 553-90-2 ]
  • C12H8ClF3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium <i>tert</i>-butylate In toluene at 20℃; 1 To a solution of dimethyl oxalate (292 mg, 2.47 mmol) and 1-[4-ch loro-3- (trifluoromethyl)phenyl]ethanone (500 mg, 2.25 mmol) in toluene (9 ml.) was added potassium tert- butoxide (302 mg, 2.7 mmol). The solution was stirred at room temperature overnight. The reaction was quenched with 1 N HCI and extracted with ethyl acetate (x3). The combined organic layers were dried over anhydrous MgS04, filtered and concentrated under reduced pressure to provide crude methyl 3-(4-chloro-3- (trifluoromethyl)phenyl)-3-oxopropanoate, which was used without further purification.
  • 45
  • [ 129825-11-2 ]
  • [ 4637-24-5 ]
  • (E)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-en-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-formamide at 90℃; for 2h; Inert atmosphere; 1 A solution of 4'-chloro-3'-(trifluoromethyl)acetophenone (200 mg, 0.90 mmol, 1.0 equiv.) and /V,/V-dimethylformamide dimethyl acetal (0.4 mL, 2.70 mmol, 3.0 equiv.) in anhydrous /V,/V-dimethylformamide (5 mL) was purged with N2 and heated to 90°C for 2 hours. The solution was cooled to room temperature and the solvent removed under reduced pressure. The brown residue [ (E)-1 -[4-chloro-3-(trifluoromethyl)phenyl]-3- (dimethylamino)prop-2-en-1 -one] was dried under high vacuum for 18 hours and used without further purification in the next stage. (LCMS: MS m/z 278.1 [M+H]+)
  • 46
  • [ 129825-11-2 ]
  • ethyl 1-[5-({4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}carbamoyl)pyrazin-2-yl]piperidine-4-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: phenyltrimethylammonium tribromide / tetrahydrofuran / 0.5 h / 20 °C 1.2: 3 h / 80 °C 2.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / tetrahydrofuran / 0.5 h / 150 °C / Microwave irradiation
  • 47
  • [ 129825-11-2 ]
  • [ 420-04-2 ]
  • [ 240136-66-7 ]
YieldReaction ConditionsOperation in experiment
68% With sulphur In lithium hydroxide monohydrate; dimethyl sulfoxide at 95℃; for 6h; Green chemistry; General procedure for 2-amino-4-arylthiazoles synthesis General procedure: A mixture of aromatic methyl keones (1 mmol), 50 wt% aqueous cyanamide solution (1275 mg, 15 mmol) and sulfur powder (64 mg, 2 mmol) in DMSO (1 mL) was stirred at 95 °C for 6 h. After the completion of reaction, it was cooled to room temperature and was treated with H2O (20 mL) and extracted with EtOAc (20 mL × 3). The combined organic layer was dried over anhydrous Na2SO4, concentrated, and purified through silica gel column chromatography to afford the substrates 3a-q.
  • 48
  • [ 129825-11-2 ]
  • 5-(4-chloro-3-(trifluoromethyl)phenyl)-3-(3-hexylureido)thiophene-2-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: trichlorophosphate / 25 °C 1.3: 0.5 h 2.1: sodium methoxide / methanol / 0.5 h / Reflux 3.1: potassium hydroxide / methanol; lithium hydroxide monohydrate / 3 h / Reflux 4.1: tetrahydrofuran; toluene / 2.5 h 5.1: lithium hydroxide monohydrate / 100 °C
  • 49
  • [ 129825-11-2 ]
  • [ 4637-24-5 ]
  • C12H11ClF3NO [ No CAS ]
YieldReaction ConditionsOperation in experiment
In toluene at 0 - 110℃;
  • 50
  • [ 129825-11-2 ]
  • 2-(4-acetyl-5-methylfuran-2-yl)-4-(4-chloro-3-(trifluoromethyl)phenyl)-4-oxo-2-phenylbutanal [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: toluene / 0 - 110 °C 2: copper(II) bis(trifluoromethanesulfonate) / 1,2-dichloro-ethane / 20 °C
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