9LP
Summary
| Name: | trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate |
| Formula: | C27 H30 Cl F2 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 582.059 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate |
| OpenEye OEToolkits | 2.0.6 | [4-[[(2~{S})-2-[2-(4-chlorophenyl)-5,6-bis(fluoranyl)benzimidazol-1-yl]-2-cyclohexyl-ethanoyl]amino]cyclohexyl] hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1CCCCC1C(C(=O)NC2CCC(CC2)OS(=O)(O)=O)n4c(nc3c4cc(c(c3)F)F)c5ccc(cc5)Cl |
| InChI | InChI | 1.03 | InChI=1S/C27H30ClF2N3O5S/c28-18-8-6-17(7-9-18)26-32-23-14-21(29)22(30)15-24(23)33(26)25(16-4-2-1-3-5-16)27(34)31-19-10-12-20(13-11-19)38-39(35,36)37/h6-9,14-16,19-20,25H,1-5,10-13H2,(H,31,34)(H,35,36,37)/t19-,20-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | SEHWHKGFYAXJEE-RLSLOFABSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[S](=O)(=O)O[C@@H]1CC[C@H](CC1)NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5 |
| SMILES | CACTVS | 3.385 | O[S](=O)(=O)O[CH]1CC[CH](CC1)NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCC(CC5)OS(=O)(=O)O)F)F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)NC5CCC(CC5)OS(=O)(=O)O)F)F)Cl |
