62N
Summary
| Name: | N-{[4-(trifluoromethyl)benzoyl]carbamoyl}-beta-D-glucopyranosylamine |
| Formula: | C15 H17 F3 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 394.3 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[4-(trifluoromethyl)benzoyl]carbamoyl}-beta-D-glucopyranosylamine |
| OpenEye OEToolkits | 1.7.6 | N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]-4-(trifluoromethyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(cc2)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C15H17F3N2O7/c16-15(17,18)7-3-1-6(2-4-7)12(25)19-14(26)20-13-11(24)10(23)9(22)8(5-21)27-13/h1-4,8-11,13,21-24H,5H2,(H2,19,20,25,26)/t8-,9-,10+,11-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | YLSASLPOLFYUDU-BZNQNGANSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc(cc2)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.370 | OC[CH]1O[CH](NC(=O)NC(=O)c2ccc(cc2)C(F)(F)F)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O)C(F)(F)F |
