K9U
Summary
| Name: | (2S)-4-(3,4-dichlorophenyl)-1-[(2-oxidanylidene-1H-quinolin-4-yl)carbonyl]-N-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide |
| Formula: | C24 H21 Cl2 F3 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 541.35 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-4-(3,4-dichlorophenyl)-1-[(2-oxidanylidene-1~{H}-quinolin-4-yl)carbonyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H21Cl2F3N4O3/c25-17-6-5-14(11-18(17)26)32-9-10-33(20(13-32)22(35)30-8-7-24(27,28)29)23(36)16-12-21(34)31-19-4-2-1-3-15(16)19/h1-6,11-12,20H,7-10,13H2,(H,30,35)(H,31,34)/t20-/m0/s1 |
| InChIKey | InChI | 1.06 | QFILEVBXLNLABP-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)CCNC(=O)[C@@H]1CN(CCN1C(=O)C2=CC(=O)Nc3ccccc23)c4ccc(Cl)c(Cl)c4 |
| SMILES | CACTVS | 3.385 | FC(F)(F)CCNC(=O)[CH]1CN(CCN1C(=O)C2=CC(=O)Nc3ccccc23)c4ccc(Cl)c(Cl)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3CCN(C[C@H]3C(=O)NCCC(F)(F)F)c4ccc(c(c4)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3CCN(CC3C(=O)NCCC(F)(F)F)c4ccc(c(c4)Cl)Cl |
