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SummaryGeometryRelated PDB entries

VMQ

Summary
Name:N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
Formula:C25 H18 F9 N3 O2
Formal charge:0
Formula weight:563.415 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
OpenEye OEToolkits2.0.7~{N}-[(1~{S})-1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxidanylidene-ethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C)c1cnccc1c1ccc(cc1)C(F)(F)F
InChIInChI1.06InChI=1S/C25H18F9N3O2/c1-37(2)22(39)20(14-9-16(24(29,30)31)11-17(10-14)25(32,33)34)36-21(38)19-12-35-8-7-18(19)13-3-5-15(6-4-13)23(26,27)28/h3-12,20H,1-2H3,(H,36,38)/t20-/m0/s1
InChIKeyInChI1.06DCMIBXDFFZEPBX-FQEVSTJZSA-N
SMILES_CANONICALCACTVS3.385CN(C)C(=O)[C@@H](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
SMILESCACTVS3.385CN(C)C(=O)[CH](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7CN(C)C(=O)[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)c2cnccc2c3ccc(cc3)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7CN(C)C(=O)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)c2cnccc2c3ccc(cc3)C(F)(F)F

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PDB entries from 2024-10-16

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