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A1H2C

Summary
Name:(~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide
Formula:C23 H22 F3 N2 O2 P
Formal charge:0
Formula weight:446.402 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C23H22F3N2O2P/c1-31(2,30)20-6-4-3-5-16(20)13-17(14-27)21(29)28-15-22(11-12-22)18-7-9-19(10-8-18)23(24,25)26/h3-10,13H,11-12,15H2,1-2H3,(H,28,29)
InChIKeyInChI1.06OMAUAIOHGJMUIU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385C[P](C)(=O)c1ccccc1\C=C(/C#N)C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F
SMILESCACTVS3.385C[P](C)(=O)c1ccccc1C=C(C#N)C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7CP(=O)(C)c1ccccc1/C=C(\C#N)/C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7CP(=O)(C)c1ccccc1C=C(C#N)C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F

227111

PDB entries from 2024-11-06

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