Q4T
Summary
| Name: | 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid |
| Formula: | C26 H22 Cl F3 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 518.912 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H22ClF3N2O4/c27-20-12-21(29)19(11-23(20)36-16-3-2-8-31-13-16)17-4-1-5-18(25(17)30)26(35)32-22-7-6-15(28)9-14(22)10-24(33)34/h1,4-7,9,11-12,16,31H,2-3,8,10,13H2,(H,32,35)(H,33,34)/t16-/m1/s1 |
| InChIKey | InChI | 1.03 | MOOARNYDOKGVQG-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)Cc1cc(F)ccc1NC(=O)c2cccc(c2F)c3cc(O[C@@H]4CCCNC4)c(Cl)cc3F |
| SMILES | CACTVS | 3.385 | OC(=O)Cc1cc(F)ccc1NC(=O)c2cccc(c2F)c3cc(O[CH]4CCCNC4)c(Cl)cc3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)C(=O)Nc2ccc(cc2CC(=O)O)F)F)c3cc(c(cc3F)Cl)O[C@@H]4CCCNC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)C(=O)Nc2ccc(cc2CC(=O)O)F)F)c3cc(c(cc3F)Cl)OC4CCCNC4 |
