13Q
Summary
| Name: | [(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetic acid |
| Formula: | C23 H23 Cl2 N O3 |
| Formal charge: | 0 |
| Formula weight: | 432.34 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxidanylidene-piperidin-3-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC4C(=O)N(CC1CC1)C(c2ccc(Cl)cc2)C(c3cccc(Cl)c3)C4 |
| InChI | InChI | 1.03 | InChI=1S/C23H23Cl2NO3/c24-18-8-6-15(7-9-18)22-20(16-2-1-3-19(25)10-16)11-17(12-21(27)28)23(29)26(22)13-14-4-5-14/h1-3,6-10,14,17,20,22H,4-5,11-13H2,(H,27,28)/t17-,20-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | OMAPWASVHLHIRY-NQSCKRDGSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)C[C@H]1C[C@@H]([C@H](N(CC2CC2)C1=O)c3ccc(Cl)cc3)c4cccc(Cl)c4 |
| SMILES | CACTVS | 3.370 | OC(=O)C[CH]1C[CH]([CH](N(CC2CC2)C1=O)c3ccc(Cl)cc3)c4cccc(Cl)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Cl)[C@H]2C[C@@H](C(=O)N([C@@H]2c3ccc(cc3)Cl)CC4CC4)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Cl)C2CC(C(=O)N(C2c3ccc(cc3)Cl)CC4CC4)CC(=O)O |
