EX6
Summary
Name: | 3-amino-4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)benzoic acid |
Formula: | C27 H28 Cl2 N2 O4 |
Formal charge: | 0 |
Formula weight: | 515.428 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 3-amino-4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)benzoic acid |
OpenEye OEToolkits | 2.0.7 | 3-azanyl-4-[[(2~{S},3~{S})-3-[(1~{S})-1-[3,5-bis(chloranyl)phenyl]-2-oxidanyl-ethoxy]-2-phenyl-piperidin-1-yl]methyl]benzoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2N)C(=O)O)C1c1ccccc1 |
InChI | InChI | 1.03 | InChI=1S/C27H28Cl2N2O4/c28-21-11-20(12-22(29)14-21)25(16-32)35-24-7-4-10-31(26(24)17-5-2-1-3-6-17)15-19-9-8-18(27(33)34)13-23(19)30/h1-3,5-6,8-9,11-14,24-26,32H,4,7,10,15-16,30H2,(H,33,34)/t24-,25+,26-/m0/s1 |
InChIKey | InChI | 1.03 | WIHIMICVVOCQNM-NXCFDTQHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1cc(ccc1CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c4ccccc4)C(O)=O |
SMILES | CACTVS | 3.385 | Nc1cc(ccc1CN2CCC[CH](O[CH](CO)c3cc(Cl)cc(Cl)c3)[CH]2c4ccccc4)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)[C@H]2[C@H](CCCN2Cc3ccc(cc3N)C(=O)O)O[C@H](CO)c4cc(cc(c4)Cl)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2C(CCCN2Cc3ccc(cc3N)C(=O)O)OC(CO)c4cc(cc(c4)Cl)Cl |