A1H2C

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

Created:2024-01-16
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count0
Bond Count55
Aromatic Bond Count12
2D diagram of A1H2C
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Chemical Component Summary

Name(~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide
Systematic Name (OpenEye OEToolkits)(~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide
FormulaC23 H22 F3 N2 O2 P
Molecular Weight446.402
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[P](C)(=O)c1ccccc1C=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
Canonical SMILESCACTVS3.385 C[P](C)(=O)c1ccccc1\C=C(/C#N)C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.7 CP(=O)(C)c1ccccc1/C=C(\C#N)/C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F
InChIInChI1.06 InChI=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)
InChIKeyInChI1.06 OMAUAIOHGJMUIU-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 171714034