Name: Torcetrapib
SKU: 262352-17-0

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Basic Information

Molecular Structure:
CAS No.:	262352-17-0
Name:	Torcetrapib
Article Data:	3

Formula:	C₂₆H₂₅F₉N₂O₄
Molecular Weight:	600.481
Synonyms:	(2R,4S)-4-[(3,5-Bis-trifluoromethylbenzyl)methoxycarbonylamino]-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylicacid ethyl ester;(2R,4S)-4-[[3,5-Bis(trifluoromethyl)benzyl]methoxycarbonylamino]-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylicacid ethyl ester;CP 529414;(-)-Torcetrapib;1(2H)-Quinolinecarboxylicacid,4-[[[3,5-bis(trifluoromethyl)phenyl]methyl](methoxycarbonyl)amino]-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-,ethyl ester, (2R,4S)-;
Density:	1.42 g/cm³
Melting Point:	54-58 °C
Boiling Point:	504.8 °C at 760 mmHg
Flash Point:	259.1 °C
Appearance:	lipid
PSA:	59.08000
LogP:	8.26290

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Specification

1. Introduction of Torcetrapib

IUPAC name about Torcetrapib is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate. And this chemical belongs to the Classification code which include Anticholesteremic Agents, Antilipemic Agents, Antimetabolites, Heart disease [cholesteryl ester transfer protein inhibitor] and Treatment of atherosclerosis. This chemical is a drug and it can be used to treat hypercholesterolemia (elevated cholesterol levels) and prevent cardiovascular disease.

2. Properties of Torcetrapib

Physical properties about Torcetrapib are: (1)ACD/LogP: 7.76; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.76; (4)ACD/LogD (pH 7.4): 7.76; (5)ACD/BCF (pH 5.5): 468690.91; (6)ACD/BCF (pH 7.4): 468690.91; (7)ACD/KOC (pH 5.5): 398834.22; (8)ACD/KOC (pH 7.4): 398834.22; (9)#H bond acceptors: 6; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 59.08Å²; (12)Index of Refraction: 1.511; (13)Molar Refractivity: 126.75 cm³; (14)Molar Volume: 422.4 cm³; (15)Polarizability: 50.24x10^-24cm³; (16)Surface Tension: 41.5 dyne/cm; (17)Enthalpy of Vaporization: 77.43 kJ/mol; (18)Boiling Point: 504.8 °C at 760 mmHg; (19)Vapour Pressure: 2.58E-10 mmHg at 25°C.

3. Structure Descriptors of Torcetrapib

You could convert the following datas into the molecular structure:
(1)SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)CN(C(=O)OC)[C@@H]3c2c(ccc(c2)C(F)(F)F)N(C(=O)OCC)[C@@H](C3)CC
(2)InChI: InChI=1/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
(3)InChIKey: CMSGWTNRGKRWGS-NQIIRXRSBY
(4)Std. 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
(5)Std. InChIKey: CMSGWTNRGKRWGS-NQIIRXRSSA-N