XGW
Summary
| Name: | [4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-[(5S)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate |
| Formula: | C22 H24 F3 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 479.452 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-[(5S)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate |
| OpenEye OEToolkits | 2.0.7 | [4-(trifluoromethyloxy)phenyl]methyl (3~{a}~{S},6~{a}~{S})-2-[[(5~{R})-4,5,6,7-tetrahydro-1~{H}-benzotriazol-5-yl]carbonyl]-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)Oc1ccc(cc1)COC(=O)N1CC2CN(CC2C1)C(=O)C1CCc2[NH]nnc2C1 |
| InChI | InChI | 1.06 | InChI=1S/C22H24F3N5O4/c23-22(24,25)34-17-4-1-13(2-5-17)12-33-21(32)30-10-15-8-29(9-16(15)11-30)20(31)14-3-6-18-19(7-14)27-28-26-18/h1-2,4-5,14-16H,3,6-12H2,(H,26,27,28) |
| InChIKey | InChI | 1.06 | LSUVFNHPOQJAGY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)Oc1ccc(COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)[C@@H]4CCc5[nH]nnc5C4)cc1 |
| SMILES | CACTVS | 3.385 | FC(F)(F)Oc1ccc(COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)[CH]4CCc5[nH]nnc5C4)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)[C@@H]4CCc5c(nn[nH]5)C4)OC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)C4CCc5c(nn[nH]5)C4)OC(F)(F)F |
