chempirical

Torcetrapib

C26H25F9N2O4CAS 262352-17-0600.48 g/mol

Open in Covalent MOL file
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Alkyl halideCarbamate

Properties

Molecular formula
C26H25F9N2O4
Molar mass
600.48 g/mol
Exact mass
600.1671 Da
Melting point
54–58 °C
logP
8.20Crippen estimate
Polar surface area
59.1 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
5
Stereocentres
S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
262352-17-0
SMILES
CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC
InChIKey
CMSGWTNRGKRWGS-NQIIRXRSSA-N
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

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Names and synonyms

5 names
  • 1(2H)-Quinolinecarboxylic acid, 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl](methoxycarbonyl)amino]-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-, ethyl ester, (2R,4S)-
  • CP 529414
  • (2R,4S)-4-[(3,5-Bis-trifluoromethylbenzyl)methoxycarbonylamino]-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester
  • (2R,4S)-4-[[3,5-Bis(trifluoromethyl)benzyl]methoxycarbonylamino]-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester
  • (-)-Torcetrapib

Work with Torcetrapib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 3,5-bis(trifluoromethyl)benzoate96617-71-934 % similar Ethyl 3-(trifluoromethyl)benzoate76783-59-032 % similar Ethyl 4-trifluoromethylbenzoate583-02-832 % similar Anacetrapib875446-37-032 % similar 4-QuinazolineAcetic Acid 8-Fluoro-1,2,3,4-Tetrahydro-3-[2-Methoxy-5-(TrifluoroMethyl)Phenyl]-2-Oxo-Methyl ester917389-21-031 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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