K4X
Summary
| Name: | 2-[2-[[(6~{S})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid |
| Formula: | C16 H16 F3 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 387.377 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[2-[[(6~{S})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H16F3N3O3S/c1-8-2-3-11-9(4-8)14(16(17,18)19)10(5-20)15(22-11)26-7-12(23)21-6-13(24)25/h8H,2-4,6-7H2,1H3,(H,21,23)(H,24,25)/t8-/m0/s1 |
| InChIKey | InChI | 1.06 | WFZYCKQTMOLOHC-QMMMGPOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCc2nc(SCC(=O)NCC(O)=O)c(C#N)c(c2C1)C(F)(F)F |
| SMILES | CACTVS | 3.385 | C[CH]1CCc2nc(SCC(=O)NCC(O)=O)c(C#N)c(c2C1)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CCc2c(c(c(c(n2)SCC(=O)NCC(=O)O)C#N)C(F)(F)F)C1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCc2c(c(c(c(n2)SCC(=O)NCC(=O)O)C#N)C(F)(F)F)C1 |
