1YY

(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

Created: 2013-08-09
Last modified:  2013-11-20

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count3
Bond Count68
Aromatic Bond Count11
2D diagram of 1YY
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Chemical Component 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
Systematic Name (OpenEye OEToolkits)(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
FormulaC23 H30 F3 N3 O4 S2
Molecular Weight533.627
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(N2CC(N(c1ccc(cc1)C(O)(C)C(F)(F)F)CC2)CN3C(C)COCC3)c4sccc4
SMILESCACTVS3.385C[CH]1COCCN1C[CH]2CN(CCN2c3ccc(cc3)[C](C)(O)C(F)(F)F)[S](=O)(=O)c4sccc4
SMILESOpenEye OEToolkits1.7.6CC1COCCN1CC2CN(CCN2c3ccc(cc3)C(C)(C(F)(F)F)O)S(=O)(=O)c4cccs4
Canonical SMILESCACTVS3.385 C[C@H]1COCCN1C[C@H]2CN(CCN2c3ccc(cc3)[C@@](C)(O)C(F)(F)F)[S](=O)(=O)c4sccc4
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]1COCCN1C[C@H]2CN(CCN2c3ccc(cc3)[C@](C)(C(F)(F)F)O)S(=O)(=O)c4cccs4
InChIInChI1.03 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
InChIKeyInChI1.03 OJTJLEFGCNYTBQ-RBDMOPTHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3113979
PubChem 66582747
ChEMBL CHEMBL3113979