A1I6P
Summary
| Name: | 4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[(3~{S})-piperidin-3-yl]methoxy]benzoic acid |
| Formula: | C28 H22 Cl2 F3 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 592.393 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[(3~{S})-piperidin-3-yl]methoxy]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H22Cl2F3N3O4/c29-17-7-9-22-19(12-17)25(35-36(22)26(37)24-20(28(31,32)33)4-1-5-21(24)30)18-8-6-16(27(38)39)11-23(18)40-14-15-3-2-10-34-13-15/h1,4-9,11-12,15,34H,2-3,10,13-14H2,(H,38,39)/t15-/m0/s1 |
| InChIKey | InChI | 1.06 | JWPPVSRAHDQLMH-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(c(OC[C@H]2CCCNC2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc(c(OC[CH]2CCCNC2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OC[C@H]5CCCNC5)C(=O)O)Cl)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCC5CCCNC5)C(=O)O)Cl)C(F)(F)F |
