(6S)-3-[1-[(4-Fluorophenyl)Methyl]Piperidin-4-Yl]-4-Methyl-5-Propan-2-Yloxycarbonyl-2-Sulfanylidene-6-[2-(Trifluoromethyl)Phenyl]-6H-Pyrimidine-1-Carboxylic Acid
[CAS# 142930-38-9]

Identification

• Name: (6S)-3-[1-[(4-Fluorophenyl)Methyl]Piperidin-4-Yl]-4-Methyl-5-Propan-2-Yloxycarbonyl-2-Sulfanylidene-6-[2-(Trifluoromethyl)Phenyl]-6H-Pyrimidine-1-Carboxylic Acid
• Synonyms: (6S)-3-[1-[(4-Fluorophenyl)Methyl]-4-Piperidyl]-5-Isopropoxycarbonyl-4-Methyl-2-Thioxo-6-[2-(Trifluoromethyl)Phenyl]-6H-Pyrimidine-1-Carboxylic Acid; (6S)-3-[1-[(4-Fluorophenyl)Methyl]-4-Piperidinyl]-5-(Isopropoxy-Oxomethyl)-4-Methyl-2-Thioxo-6-[2-(Trifluoromethyl)Phenyl]-6H-Pyrimidine-1-Carboxylic Acid; (6S)-3-[1-(4-Fluorobenzyl)-4-Piperidyl]-5-Isopropoxycarbonyl-4-Methyl-2-Thioxo-6-[2-(Trifluoromethyl)Phenyl]-6H-Pyrimidine-1-Carboxylic Acid
• Molecular Formula: C₂₉H₃₁F₄N₃O₄S
• Molecular Weight: 593.64
• CAS Registry Number: 142930-38-9
• SMILES: [C@@H]3(C(=C(N(C1CCN(CC1)CC2=CC=C(C=C2)F)C(N3C(=O)O)=S)C)C(=O)OC(C)C)C4=CC=CC=C4C(F)(F)F
• InChI: 1S/C29H31F4N3O4S/c1-17(2)40-26(37)24-18(3)35(21-12-14-34(15-13-21)16-19-8-10-20(30)11-9-19)27(41)36(28(38)39)25(24)22-6-4-5-7-23(22)29(31,32)33/h4-11,17,21,25H,12-16H2,1-3H3,(H,38,39)/t25-/m0/s1
• InChIKey: RBVWAVPYRBMIOS-VWLOTQADSA-N

Properties

• Density: 1.401g/cm³ (Cal.)
• Boiling point: 629.885°C at 760 mmHg (Cal.)
• Flash point: 334.742°C (Cal.)