9MM

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

Created:2017-05-19
Last modified:  2017-07-05

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count1
Bond Count65
Aromatic Bond Count22
2D diagram of 9MM
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Chemical Component Summary

Name4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}-3-fluorobenzoic acid
Systematic Name (OpenEye OEToolkits)4-[(2~{S})-2-[2-(4-chlorophenyl)-5,6-bis(fluoranyl)benzimidazol-1-yl]-2-cyclohexyl-ethoxy]-3-fluoranyl-benzoic acid
FormulaC28 H24 Cl F3 N2 O3
Molecular Weight528.95
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n3(C(C1CCCCC1)COc2c(F)cc(C(O)=O)cc2)c5cc(F)c(cc5nc3c4ccc(cc4)Cl)F
SMILESCACTVS3.385OC(=O)c1ccc(OC[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1c2nc3cc(c(cc3n2C(COc4ccc(cc4F)C(=O)O)C5CCCCC5)F)F)Cl
Canonical SMILESCACTVS3.385 OC(=O)c1ccc(OC[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(ccc1c2nc3cc(c(cc3n2[C@H](COc4ccc(cc4F)C(=O)O)C5CCCCC5)F)F)Cl
InChIInChI1.03 InChI=1S/C28H24ClF3N2O3/c29-19-9-6-17(7-10-19)27-33-23-13-20(30)21(31)14-24(23)34(27)25(16-4-2-1-3-5-16)15-37-26-11-8-18(28(35)36)12-22(26)32/h6-14,16,25H,1-5,15H2,(H,35,36)/t25-/m1/s1
InChIKeyInChI1.03 CPOSGAZIIDJVMJ-RUZDIDTESA-N

Related Resource References

Resource NameReference
PubChem 126962415