A1ETX
Summary
| Name: | (3~{S})-3-(1~{H}-benzimidazol-2-ylamino)-~{N}-(cyanomethyl)-~{N}-methyl-3-[3-(trifluoromethyl)phenyl]propanamide |
| Formula: | C20 H18 F3 N5 O |
| Formal charge: | 0 |
| Formula weight: | 401.385 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-(1~{H}-benzimidazol-2-ylamino)-~{N}-(cyanomethyl)-~{N}-methyl-3-[3-(trifluoromethyl)phenyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H18F3N5O/c1-28(10-9-24)18(29)12-17(13-5-4-6-14(11-13)20(21,22)23)27-19-25-15-7-2-3-8-16(15)26-19/h2-8,11,17H,10,12H2,1H3,(H2,25,26,27)/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | KPVQYQOKIIKXMI-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(CC#N)C(=O)C[C@H](Nc1[nH]c2ccccc2n1)c3cccc(c3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CN(CC#N)C(=O)C[CH](Nc1[nH]c2ccccc2n1)c3cccc(c3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(CC#N)C(=O)C[C@@H](c1cccc(c1)C(F)(F)F)Nc2[nH]c3ccccc3n2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(CC#N)C(=O)CC(c1cccc(c1)C(F)(F)F)Nc2[nH]c3ccccc3n2 |
