WRX
Summary
| Name: | (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide |
| Formula: | C28 H30 F2 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 556.624 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H30F2N4O4S/c29-23-10-6-20(7-11-23)16-25(27(35)32-18-22-4-3-14-31-17-22)33-28(36)26-5-1-2-15-34(26)39(37,38)19-21-8-12-24(30)13-9-21/h3-4,6-14,17,25-26H,1-2,5,15-16,18-19H2,(H,32,35)(H,33,36)/t25-,26-/m0/s1 |
| InChIKey | InChI | 1.06 | FCUDWGSHVIZNIL-UIOOFZCWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccc(F)cc3)C(=O)NCc4cccnc4)cc1 |
| SMILES | CACTVS | 3.385 | Fc1ccc(C[CH](NC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccc(F)cc3)C(=O)NCc4cccnc4)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cnc1)CNC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H]3CCCCN3S(=O)(=O)Cc4ccc(cc4)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cnc1)CNC(=O)C(Cc2ccc(cc2)F)NC(=O)C3CCCCN3S(=O)(=O)Cc4ccc(cc4)F |
