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4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3,5-difluorobenzoic acid

Created:2010-09-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count1
Bond Count65
Aromatic Bond Count23
2D diagram of OOK

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Chemical Component Summary

Name4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3,5-difluorobenzoic acid
Systematic Name (OpenEye OEToolkits)4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-benzimidazol-1-yl]-2-cyclohexyl-ethanoyl]amino]-3,5-difluoro-benzoic acid
FormulaC28 H22 Cl F4 N3 O3
Molecular Weight559.939
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1cc(F)c(c(F)c1)NC(=O)C(n3c4cc(F)c(F)cc4nc3c2ccc(Cl)cc2)C5CCCCC5
SMILESCACTVS3.370OC(=O)c1cc(F)c(NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1
SMILESOpenEye OEToolkits1.7.0c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)Nc5c(cc(cc5F)C(=O)O)F)F)F)Cl
Canonical SMILESCACTVS3.370 OC(=O)c1cc(F)c(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1
Canonical SMILESOpenEye OEToolkits1.7.0 c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5c(cc(cc5F)C(=O)O)F)F)F)Cl
InChIInChI1.03 InChI=1S/C28H22ClF4N3O3/c29-17-8-6-15(7-9-17)26-34-22-12-18(30)19(31)13-23(22)36(26)25(14-4-2-1-3-5-14)27(37)35-24-20(32)10-16(28(38)39)11-21(24)33/h6-14,25H,1-5H2,(H,35,37)(H,38,39)/t25-/m0/s1
InChIKeyInChI1.03 MRVUTCGFXDGVGC-VWLOTQADSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1615154
PubChem 49837871
ChEMBL CHEMBL1615154