ethyl (2R,4S)-4-({[3,5-bis(trifluoromethyl)phenyl]methyl}(methoxycarbonyl)amino)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 312734
• Molecular Formular: C26H25F9N2O4
• Molecular Mass: 600.4733288
• Monoisotopic Mass: 600.16706127
• SMILES: c12c(N([C@@H](C[C@@H]1N(C(=O)OC)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CC)C(=O)OCC)ccc(c2)C(F)(F)F
• Canonical SMILES: CCOC(=O)N1[C@H](CC)C[C@@H](c2c1ccc(c2)C(F)(F)F)N(C(=O)OC)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1
• InChIKey: CMSGWTNRGKRWGS-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R,4S)-4-({[3,5-bis(trifluoromethyl)phenyl]methyl}(methoxycarbonyl)amino)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: torcetrapib
• Synonyms: Torcetrapib (CP-529414)

Database IDs

• CAS Number: 262352-17-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.0840216
• LogD (pH = 7.4): 7.0840216
• Log P: 7.0840216
• Molar Refractivity: 128.8897 cm^3
• Polarizability: 47.115524 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: CETP

Product Information

• Salt Data: Free Base