B4I
Summary
| Name: | 4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid |
| Formula: | C27 H26 Cl2 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 545.411 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid |
| OpenEye OEToolkits | 2.0.7 | 4-[[(2~{S},3~{S})-3-[(1~{S})-1-[3,5-bis(chloranyl)phenyl]-2-oxidanyl-ethoxy]-2-phenyl-piperidin-1-yl]methyl]-3-nitro-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2[N+]([O-])=O)C(=O)O)C1c1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C27H26Cl2N2O6/c28-21-11-20(12-22(29)14-21)25(16-32)37-24-7-4-10-30(26(24)17-5-2-1-3-6-17)15-19-9-8-18(27(33)34)13-23(19)31(35)36/h1-3,5-6,8-9,11-14,24-26,32H,4,7,10,15-16H2,(H,33,34)/t24-,25+,26-/m0/s1 |
| InChIKey | InChI | 1.03 | REDPQDQMPNUDEP-NXCFDTQHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](O[C@H]1CCCN(Cc2ccc(cc2[N+]([O-])=O)C(O)=O)[C@H]1c3ccccc3)c4cc(Cl)cc(Cl)c4 |
| SMILES | CACTVS | 3.385 | OC[CH](O[CH]1CCCN(Cc2ccc(cc2[N+]([O-])=O)C(O)=O)[CH]1c3ccccc3)c4cc(Cl)cc(Cl)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)[C@H]2[C@H](CCCN2Cc3ccc(cc3[N+](=O)[O-])C(=O)O)O[C@H](CO)c4cc(cc(c4)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2C(CCCN2Cc3ccc(cc3[N+](=O)[O-])C(=O)O)OC(CO)c4cc(cc(c4)Cl)Cl |
