A1CS6
Summary
| Name: | 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}ethan-1-one |
| Formula: | C13 H15 F3 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 304.265 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}ethan-1-one |
| OpenEye OEToolkits | 3.1.0.0 | 1-[(2~{S})-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)pyridin-2-yl]oxy-ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC1CCCN1C(=O)COc1ccc(cn1)C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C13H15F3N2O3/c14-13(15,16)9-3-4-11(17-6-9)21-8-12(20)18-5-1-2-10(18)7-19/h3-4,6,10,19H,1-2,5,7-8H2/t10-/m0/s1 |
| InChIKey | InChI | 1.06 | OTWVWJFTMWCTMA-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H]1CCCN1C(=O)COc2ccc(cn2)C(F)(F)F |
| SMILES | CACTVS | 3.385 | OC[CH]1CCCN1C(=O)COc2ccc(cn2)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(ncc1C(F)(F)F)OCC(=O)N2CCC[C@H]2CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(ncc1C(F)(F)F)OCC(=O)N2CCCC2CO |
