W61

1,3-thiazolidin-3-yl[(2S,4S)-4-{4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl}pyrrolidin-2-yl]methanone

Created: 2011-11-08
Last modified:  2011-11-08

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count2
Bond Count62
Aromatic Bond Count11
2D diagram of W61
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Chemical Component Summary

Name1,3-thiazolidin-3-yl[(2S,4S)-4-{4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl}pyrrolidin-2-yl]methanone
Systematic Name (OpenEye OEToolkits)1,3-thiazolidin-3-yl-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone
FormulaC22 H26 F3 N5 O S
Molecular Weight465.535
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N1CCSC1)C5NCC(N4CCN(c2c3ccccc3nc(c2)C(F)(F)F)CC4)C5
SMILESCACTVS3.370FC(F)(F)c1cc(N2CCN(CC2)[CH]3CN[CH](C3)C(=O)N4CCSC4)c5ccccc5n1
SMILESOpenEye OEToolkits1.7.2c1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCN(CC3)C4CC(NC4)C(=O)N5CCSC5
Canonical SMILESCACTVS3.370 FC(F)(F)c1cc(N2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)c5ccccc5n1
Canonical SMILESOpenEye OEToolkits1.7.2 c1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCN(CC3)[C@H]4C[C@H](NC4)C(=O)N5CCSC5
InChIInChI1.03 InChI=1S/C22H26F3N5OS/c23-22(24,25)20-12-19(16-3-1-2-4-17(16)27-20)29-7-5-28(6-8-29)15-11-18(26-13-15)21(31)30-9-10-32-14-30/h1-4,12,15,18,26H,5-11,13-14H2/t15-,18-/m0/s1
InChIKeyInChI1.03 JWKZKADFQDTDIU-YJBOKZPZSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2058971
PubChem 57525787
ChEMBL CHEMBL2058971