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SummaryGeometryRelated PDB entries

0RP

Summary
Name:ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H )-carboxylate
Synonyms:Torcetrapib
Formula:C26 H25 F9 N2 O4
Formal charge:0
Formula weight:600.473 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate
OpenEye OEToolkits1.7.6ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonyl-amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1cc(cc(c1)C(F)(F)F)CN(C(=O)OC)C3c2c(ccc(c2)C(F)(F)F)N(C(=O)OCC)C(C3)CC
InChIInChI1.03InChI=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
InChIKeyInChI1.03CMSGWTNRGKRWGS-NQIIRXRSSA-N
SMILES_CANONICALCACTVS3.370CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c3cc(ccc13)C(F)(F)F
SMILESCACTVS3.370CCOC(=O)N1[CH](CC)C[CH](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c3cc(ccc13)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.6CC[C@@H]1C[C@@H](c2cc(ccc2N1C(=O)OCC)C(F)(F)F)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)OC
SMILESOpenEye OEToolkits1.7.6CCC1CC(c2cc(ccc2N1C(=O)OCC)C(F)(F)F)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)OC

218853

PDB entries from 2024-04-24

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