XHA
Summary
| Name: | 2-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]-~{N}-methyl-ethanamide |
| Formula: | C18 H25 F3 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 390.397 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 2-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]-~{N}-methyl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H25F3N2O4/c1-22-15(25)9-13-16(26)17(27)14(10-24)23(13)7-3-5-11-4-2-6-12(8-11)18(19,20)21/h2,4,6,8,13-14,16-17,24,26-27H,3,5,7,9-10H2,1H3,(H,22,25)/t13-,14-,16+,17-/m1/s1 |
| InChIKey | InChI | 1.03 | CCWQIKVWFWMBMG-TXCZRRACSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCc2cccc(c2)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CNC(=O)C[CH]1[CH](O)[CH](O)[CH](CO)N1CCCc2cccc(c2)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CNC(=O)C[C@@H]1[C@@H]([C@@H]([C@H](N1CCCc2cccc(c2)C(F)(F)F)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CNC(=O)CC1C(C(C(N1CCCc2cccc(c2)C(F)(F)F)CO)O)O |
