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Summary
| Name: | (2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol |
| Formula: | C23 H30 F3 N3 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 533.627 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol |
| OpenEye OEToolkits | 1.7.6 | (2R)-1,1,1-tris(fluoranyl)-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonyl-piperazin-1-yl]phenyl]propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N2CC(N(c1ccc(cc1)C(O)(C)C(F)(F)F)CC2)CN3C(C)COCC3)c4sccc4 |
| InChI | InChI | 1.03 | InChI=1S/C23H30F3N3O4S2/c1-17-16-33-12-11-27(17)14-20-15-28(35(31,32)21-4-3-13-34-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26/h3-8,13,17,20,30H,9-12,14-16H2,1-2H3/t17-,20-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | OJTJLEFGCNYTBQ-RBDMOPTHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1COCCN1C[C@H]2CN(CCN2c3ccc(cc3)[C@@](C)(O)C(F)(F)F)[S](=O)(=O)c4sccc4 |
| SMILES | CACTVS | 3.385 | C[CH]1COCCN1C[CH]2CN(CCN2c3ccc(cc3)[C](C)(O)C(F)(F)F)[S](=O)(=O)c4sccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1COCCN1C[C@H]2CN(CCN2c3ccc(cc3)[C@](C)(C(F)(F)F)O)S(=O)(=O)c4cccs4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1COCCN1CC2CN(CCN2c3ccc(cc3)C(C)(C(F)(F)F)O)S(=O)(=O)c4cccs4 |
