A1IPX
Summary
| Name: | 4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[(2~{S})-oxan-2-yl]methoxy]benzoic acid |
| Formula: | C28 H21 Cl2 F3 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 593.378 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-[[(2~{S})-oxan-2-yl]methoxy]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H21Cl2F3N2O5/c29-16-8-10-22-19(13-16)25(34-35(22)26(36)24-20(28(31,32)33)5-3-6-21(24)30)18-9-7-15(27(37)38)12-23(18)40-14-17-4-1-2-11-39-17/h3,5-10,12-13,17H,1-2,4,11,14H2,(H,37,38)/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | PAPIROLETHZWSC-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(c(OC[C@@H]2CCCCO2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc(c(OC[CH]2CCCCO2)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]5CCCCO5)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(cc4OCC5CCCCO5)C(=O)O)Cl)C(F)(F)F |
