17R
Summary
| Name: | (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine |
| Synonyms: | (R)-1-(3-(1H-1,2,4-triazol-1-yl)phenylsulfonyl)-4-(4-fluoro-2-(trifluoromethyl)phenyl)-2-methylpiperazine |
| Formula: | C20 H19 F4 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 469.456 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine |
| OpenEye OEToolkits | 1.5.0 | (1S,2R,4S)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,2,4-triazol-1-yl)phenyl]sulfonyl-piperazine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(F)c1cc(F)ccc1N2CC(N(CC2)S(=O)(=O)c4cccc(n3ncnc3)c4)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1CN(CCN1[S](=O)(=O)c2cccc(c2)n3cncn3)c4ccc(F)cc4C(F)(F)F |
| SMILES | CACTVS | 3.341 | C[CH]1CN(CCN1[S](=O)(=O)c2cccc(c2)n3cncn3)c4ccc(F)cc4C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1C[N@](CC[N@@]1S(=O)(=O)c2cccc(c2)n3cncn3)c4ccc(cc4C(F)(F)F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CN(CCN1S(=O)(=O)c2cccc(c2)n3cncn3)c4ccc(cc4C(F)(F)F)F |
| InChI | InChI | 1.03 | InChI=1S/C20H19F4N5O2S/c1-14-11-27(19-6-5-15(21)9-18(19)20(22,23)24)7-8-29(14)32(30,31)17-4-2-3-16(10-17)28-13-25-12-26-28/h2-6,9-10,12-14H,7-8,11H2,1H3/t14-/m1/s1 |
| InChIKey | InChI | 1.03 | ALJLAOVBUJZEDK-CQSZACIVSA-N |
