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 | |
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Formal Charge | 0 |
Atom Count | 61 |
Chiral Atom Count | 1 |
Bond Count | 65 |
Aromatic Bond Count | 22 |
Chemical Component Summary | |
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Name | 4-{(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 |
Formula | C28 H24 Cl F3 N2 O3 |
Molecular Weight | 528.95 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | n3(C(C1CCCCC1)COc2c(F)cc(C(O)=O)cc2)c5cc(F)c(cc5nc3c4ccc(cc4)Cl)F |
SMILES | CACTVS | 3.385 | OC(=O)c1ccc(OC[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2nc3cc(c(cc3n2C(COc4ccc(cc4F)C(=O)O)C5CCCCC5)F)F)Cl |
Canonical SMILES | CACTVS | 3.385 | OC(=O)c1ccc(OC[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1 |
Canonical SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2nc3cc(c(cc3n2[C@H](COc4ccc(cc4F)C(=O)O)C5CCCCC5)F)F)Cl |
InChI | InChI | 1.03 | 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 |
InChIKey | InChI | 1.03 | CPOSGAZIIDJVMJ-RUZDIDTESA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 126962415 |