A1BS7
Summary
| Name: | (3S)-N~1~-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide |
| Formula: | C15 H18 F3 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 345.317 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-N~1~-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-~{N}1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Nc1cc(ccc1OC)C(F)(F)F)N1CCCC(C1)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C15H18F3N3O3/c1-24-12-5-4-10(15(16,17)18)7-11(12)20-14(23)21-6-2-3-9(8-21)13(19)22/h4-5,7,9H,2-3,6,8H2,1H3,(H2,19,22)(H,20,23)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | UHMSXUXAJDYIHG-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(N)=O)C(F)(F)F |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1NC(=O)N2CCC[CH](C2)C(N)=O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(=O)N)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COc1ccc(cc1NC(=O)N2CCCC(C2)C(=O)N)C(F)(F)F |
