4UK

N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide

Created: 2015-05-29
Last modified:  2016-04-13

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count0
Bond Count54
Aromatic Bond Count17
2D diagram of 4UK
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Chemical Component Summary

NameN-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide
Systematic Name (OpenEye OEToolkits)2-[bis(fluoranyl)methyl]-N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-5-[(2-methylpropanoylamino)methyl]benzamide
FormulaC22 H21 Cl F2 N4 O2
Molecular Weight446.878
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1ccc(C(F)F)c(c1)C(=O)Nc3ncc(c2ccc(cc2)Cl)n3)C(C)C
SMILESCACTVS3.385CC(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc2[nH]cc(n2)c3ccc(Cl)cc3
SMILESOpenEye OEToolkits1.9.2CC(C)C(=O)NCc1ccc(c(c1)C(=O)Nc2[nH]cc(n2)c3ccc(cc3)Cl)C(F)F
Canonical SMILESCACTVS3.385 CC(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc2[nH]cc(n2)c3ccc(Cl)cc3
Canonical SMILESOpenEye OEToolkits1.9.2 CC(C)C(=O)NCc1ccc(c(c1)C(=O)Nc2[nH]cc(n2)c3ccc(cc3)Cl)C(F)F
InChIInChI1.03 InChI=1S/C22H21ClF2N4O2/c1-12(2)20(30)26-10-13-3-8-16(19(24)25)17(9-13)21(31)29-22-27-11-18(28-22)14-4-6-15(23)7-5-14/h3-9,11-12,19H,10H2,1-2H3,(H,26,30)(H2,27,28,29,31)
InChIKeyInChI1.03 WMRBMFOTNQIZHQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3758953
PubChem 118987004
ChEMBL CHEMBL3758953