B83
Summary
| Name: | 2-[({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyphenyl}carbonyl)amino]benzoic acid |
| Synonyms: | 2-({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxybenzoyl}amino)benzoic acid |
| Formula: | C27 H28 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 444.522 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | 2-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-phenoxy-phenyl]carbonylamino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@@H]1C[C@H](C)CN(C1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(O)=O |
| SMILES | CACTVS | 3.352 | C[CH]1C[CH](C)CN(C1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H]1C[C@@H](CN(C1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1CC(CN(C1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C27H28N2O4/c1-18-14-19(2)17-29(16-18)24-13-12-20(15-25(24)33-21-8-4-3-5-9-21)26(30)28-23-11-7-6-10-22(23)27(31)32/h3-13,15,18-19H,14,16-17H2,1-2H3,(H,28,30)(H,31,32)/t18-,19+ |
| InChIKey | InChI | 1.03 | YMZMFFRGSWCLPY-KDURUIRLSA-N |
