L8A

1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one

Created: 2019-02-12
Last modified:  2019-03-13

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count1
Bond Count71
Aromatic Bond Count12
2D diagram of L8A
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Chemical Component Summary

Name1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one
Systematic Name (OpenEye OEToolkits)1-[4-[(3~{R})-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]pyrrolidin-1-yl]carbonylpiperazin-1-yl]ethanone
FormulaC26 H26 F7 N3 O5 S
Molecular Weight625.556
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1c(C(C(F)(F)F)(C(F)(F)F)O)ccc(c1)C3(CN(C(=O)N2CCN(C(=O)C)CC2)CC3)S(c4ccc(F)cc4)(=O)=O
SMILESCACTVS3.385CC(=O)N1CCN(CC1)C(=O)N2CC[C](C2)(c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
SMILESOpenEye OEToolkits2.0.7CC(=O)N1CCN(CC1)C(=O)N2CCC(C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c4ccc(cc4)F
Canonical SMILESCACTVS3.385 CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
Canonical SMILESOpenEye OEToolkits2.0.7 CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c4ccc(cc4)F
InChIInChI1.03 InChI=1S/C26H26F7N3O5S/c1-17(37)34-12-14-35(15-13-34)22(38)36-11-10-23(16-36,42(40,41)21-8-6-20(27)7-9-21)18-2-4-19(5-3-18)24(39,25(28,29)30)26(31,32)33/h2-9,39H,10-16H2,1H3/t23-/m0/s1
InChIKeyInChI1.03 LGFLFKROQCMBLV-QHCPKHFHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3918723
PubChem 118207970
ChEMBL CHEMBL3918723