W94

[(2S,4S)-4-{4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrrolidin-2-yl](1,3-thiazolidin-3-yl)methanone

Created:2011-11-08
Last modified:  2012-10-19

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count2
Bond Count65
Aromatic Bond Count11
2D diagram of W94

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Chemical Component Summary

Name[(2S,4S)-4-{4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrrolidin-2-yl](1,3-thiazolidin-3-yl)methanone
Systematic Name (OpenEye OEToolkits)[(2S,4S)-4-[4-[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
FormulaC23 H28 F3 N5 O S
Molecular Weight479.562
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CCSC1)C5NCC(N4CCC(c3cc(nn3c2ccccc2)C(F)(F)F)CC4)C5
SMILESCACTVS3.370FC(F)(F)c1cc([CH]2CCN(CC2)[CH]3CN[CH](C3)C(=O)N4CCSC4)n(n1)c5ccccc5
SMILESOpenEye OEToolkits1.7.2c1ccc(cc1)n2c(cc(n2)C(F)(F)F)C3CCN(CC3)C4CC(NC4)C(=O)N5CCSC5
Canonical SMILESCACTVS3.370 FC(F)(F)c1cc([C@H]2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)n(n1)c5ccccc5
Canonical SMILESOpenEye OEToolkits1.7.2 c1ccc(cc1)n2c(cc(n2)C(F)(F)F)C3CCN(CC3)[C@H]4C[C@H](NC4)C(=O)N5CCSC5
InChIInChI1.03 InChI=1S/C23H28F3N5OS/c24-23(25,26)21-13-20(31(28-21)17-4-2-1-3-5-17)16-6-8-29(9-7-16)18-12-19(27-14-18)22(32)30-10-11-33-15-30/h1-5,13,16,18-19,27H,6-12,14-15H2/t18-,19-/m0/s1
InChIKeyInChI1.03 CYNIHEXFNGMKLP-OALUTQOASA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2147710
PubChem 66545741
ChEMBL CHEMBL2147710