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SummaryGeometryRelated PDB entries

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Summary
Name:N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
Formula:C25 H20 F6 N2 O2
Formal charge:0
Formula weight:494.429 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
OpenEye OEToolkits2.0.7~{N}-[(1~{S})-2-(dimethylamino)-2-oxidanylidene-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(c1cccc(c1)C(F)(F)F)C(=O)N(C)C)c1ccccc1c1ccc(cc1)C(F)(F)F
InChIInChI1.06InChI=1S/C25H20F6N2O2/c1-33(2)23(35)21(16-6-5-7-18(14-16)25(29,30)31)32-22(34)20-9-4-3-8-19(20)15-10-12-17(13-11-15)24(26,27)28/h3-14,21H,1-2H3,(H,32,34)/t21-/m0/s1
InChIKeyInChI1.06XHKLRVAMXWYKMX-NRFANRHFSA-N
SMILES_CANONICALCACTVS3.385CN(C)C(=O)[C@@H](NC(=O)c1ccccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)C(F)(F)F
SMILESCACTVS3.385CN(C)C(=O)[CH](NC(=O)c1ccccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7CN(C)C(=O)[C@H](c1cccc(c1)C(F)(F)F)NC(=O)c2ccccc2c3ccc(cc3)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7CN(C)C(=O)C(c1cccc(c1)C(F)(F)F)NC(=O)c2ccccc2c3ccc(cc3)C(F)(F)F

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数据于2024-11-06公开中

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