S3N
Summary
| Name: | 7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one |
| Formula: | C20 H16 F3 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 387.355 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | 7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H16F3N3O2/c21-20(22,23)13-4-1-11(2-5-13)18(27)16-9-24-8-15(16)12-3-6-14-17(7-12)25-10-26-19(14)28/h1-7,10,15-16,24H,8-9H2,(H,25,26,28)/t15-,16+/m1/s1 |
| InChIKey | InChI | 1.03 | XZRRVVLAMWXVRY-CVEARBPZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1ccc(cc1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1ccc(cc1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)C2CNCC2c3ccc4c(c3)N=CNC4=O)C(F)(F)F |
