EZJ
Summary
| Name: | (2R)-2-({(2S,3S)-1-[(1H-benzimidazol-2-yl)methyl]-2-phenylpiperidin-3-yl}oxy)-2-(3,5-dichlorophenyl)ethan-1-ol |
| Formula: | C27 H27 Cl2 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 496.428 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-({(2S,3S)-1-[(1H-benzimidazol-2-yl)methyl]-2-phenylpiperidin-3-yl}oxy)-2-(3,5-dichlorophenyl)ethan-1-ol |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[(2~{S},3~{S})-1-(1~{H}-benzimidazol-2-ylmethyl)-2-phenyl-piperidin-3-yl]oxy-2-[3,5-bis(chloranyl)phenyl]ethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2[NH]c3ccccc3n2)C1c1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C27H27Cl2N3O2/c28-20-13-19(14-21(29)15-20)25(17-33)34-24-11-6-12-32(27(24)18-7-2-1-3-8-18)16-26-30-22-9-4-5-10-23(22)31-26/h1-5,7-10,13-15,24-25,27,33H,6,11-12,16-17H2,(H,30,31)/t24-,25-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | BBVDAZWVTVADSO-KLJDGLGGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H](O[C@H]1CCCN(Cc2[nH]c3ccccc3n2)[C@H]1c4ccccc4)c5cc(Cl)cc(Cl)c5 |
| SMILES | CACTVS | 3.385 | OC[CH](O[CH]1CCCN(Cc2[nH]c3ccccc3n2)[CH]1c4ccccc4)c5cc(Cl)cc(Cl)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)[C@H]2[C@H](CCCN2Cc3[nH]c4ccccc4n3)O[C@@H](CO)c5cc(cc(c5)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2C(CCCN2Cc3[nH]c4ccccc4n3)OC(CO)c5cc(cc(c5)Cl)Cl |
