YFT
Summary
| Name: | [3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-{[(1H-benzotriazole-5-carbonyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate |
| Formula: | C22 H21 F4 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 511.426 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-{[(1H-benzotriazole-5-carbonyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate |
| OpenEye OEToolkits | 2.0.7 | [3-fluoranyl-4-(trifluoromethyloxy)phenyl]methyl 4-[(1~{H}-benzotriazol-5-ylcarbonylamino)methyl]-4-oxidanyl-piperidine-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)Oc1ccc(cc1F)COC(=O)N1CCC(O)(CC1)CNC(=O)c1cc2nn[NH]c2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C22H21F4N5O5/c23-15-9-13(1-4-18(15)36-22(24,25)26)11-35-20(33)31-7-5-21(34,6-8-31)12-27-19(32)14-2-3-16-17(10-14)29-30-28-16/h1-4,9-10,34H,5-8,11-12H2,(H,27,32)(H,28,29,30) |
| InChIKey | InChI | 1.06 | XOHCEATYDXZDQH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC1(CCN(CC1)C(=O)OCc2ccc(OC(F)(F)F)c(F)c2)CNC(=O)c3ccc4[nH]nnc4c3 |
| SMILES | CACTVS | 3.385 | OC1(CCN(CC1)C(=O)OCc2ccc(OC(F)(F)F)c(F)c2)CNC(=O)c3ccc4[nH]nnc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1COC(=O)N2CCC(CC2)(CNC(=O)c3ccc4c(c3)nn[nH]4)O)F)OC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1COC(=O)N2CCC(CC2)(CNC(=O)c3ccc4c(c3)nn[nH]4)O)F)OC(F)(F)F |
