XG6
Summary
| Name: | [4-(trifluoromethoxy)phenyl]methyl 4-{[(1H-benzotriazole-5-carbonyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate |
| Formula: | C22 H22 F3 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 493.436 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [4-(trifluoromethoxy)phenyl]methyl 4-{[(1H-benzotriazole-5-carbonyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate |
| OpenEye OEToolkits | 2.0.7 | [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(cc1)COC(=O)N1CCC(O)(CC1)CNC(=O)c1cc2nn[NH]c2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C22H22F3N5O5/c23-22(24,25)35-16-4-1-14(2-5-16)12-34-20(32)30-9-7-21(33,8-10-30)13-26-19(31)15-3-6-17-18(11-15)28-29-27-17/h1-6,11,33H,7-10,12-13H2,(H,26,31)(H,27,28,29) |
| InChIKey | InChI | 1.06 | BAKBMPGUDGLCHQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC1(CCN(CC1)C(=O)OCc2ccc(OC(F)(F)F)cc2)CNC(=O)c3ccc4[nH]nnc4c3 |
| SMILES | CACTVS | 3.385 | OC1(CCN(CC1)C(=O)OCc2ccc(OC(F)(F)F)cc2)CNC(=O)c3ccc4[nH]nnc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1COC(=O)N2CCC(CC2)(CNC(=O)c3ccc4c(c3)nn[nH]4)O)OC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1COC(=O)N2CCC(CC2)(CNC(=O)c3ccc4c(c3)nn[nH]4)O)OC(F)(F)F |
