NUX
Summary
| Name: | 1-[(~{R})-[2-chloranyl-4-[(2~{S},3~{S})-4-(3-chlorophenyl)-2,3-dimethyl-piperazin-1-yl]carbonyl-phenyl]sulfinyl]-3,3-bis(fluoranyl)pentan-2-one |
| Synonyms: | 1-[2-chloranyl-4-[(2~{S},3~{S})-4-(3-chlorophenyl)-2,3-dimethyl-piperazin-1-yl]carbonyl-phenyl]sulfinyl-3,3-bis(fluoranyl)pentan-2-one |
| Formula: | C24 H26 Cl2 F2 N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 531.443 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(~{R})-[2-chloranyl-4-[(2~{S},3~{S})-4-(3-chlorophenyl)-2,3-dimethyl-piperazin-1-yl]carbonyl-phenyl]sulfinyl]-3,3-bis(fluoranyl)pentan-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H26Cl2F2N2O3S/c1-4-24(27,28)22(31)14-34(33)21-9-8-17(12-20(21)26)23(32)30-11-10-29(15(2)16(30)3)19-7-5-6-18(25)13-19/h5-9,12-13,15-16H,4,10-11,14H2,1-3H3/t15-,16-,34+/m0/s1 |
| InChIKey | InChI | 1.06 | WYHRZGBTLDYJGW-GLVLYPABSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(F)(F)C(=O)C[S@@](=O)c1ccc(cc1Cl)C(=O)N2CCN([C@@H](C)[C@@H]2C)c3cccc(Cl)c3 |
| SMILES | CACTVS | 3.385 | CCC(F)(F)C(=O)C[S](=O)c1ccc(cc1Cl)C(=O)N2CCN([CH](C)[CH]2C)c3cccc(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(C(=O)C[S@@](=O)c1ccc(cc1Cl)C(=O)N2CCN([C@H]([C@@H]2C)C)c3cccc(c3)Cl)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C(=O)CS(=O)c1ccc(cc1Cl)C(=O)N2CCN(C(C2C)C)c3cccc(c3)Cl)(F)F |
