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SummaryGeometryRelated PDB entries

L7P

Summary
Name:1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4'-({4-[(pyridin-4-yl)methyl]piperazin-1-yl}methyl)[1,1'-biphenyl]-4-yl]propan-2-ol
Formula:C26 H24 F7 N3 O
Formal charge:0
Formula weight:527.477 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011,1,1,3,3,3-hexafluoro-2-[2-fluoro-4'-({4-[(pyridin-4-yl)methyl]piperazin-1-yl}methyl)[1,1'-biphenyl]-4-yl]propan-2-ol
OpenEye OEToolkits2.0.71,1,1,3,3,3-hexakis(fluoranyl)-2-[3-fluoranyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(O)(C(F)(F)F)(c4cc(F)c(c3ccc(CN1CCN(CC1)Cc2ccncc2)cc3)cc4)C(F)(F)F
InChIInChI1.03InChI=1S/C26H24F7N3O/c27-23-15-21(24(37,25(28,29)30)26(31,32)33)5-6-22(23)20-3-1-18(2-4-20)16-35-11-13-36(14-12-35)17-19-7-9-34-10-8-19/h1-10,15,37H,11-14,16-17H2
InChIKeyInChI1.03KVHKWAZUPPBMLL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(c1ccc(c(F)c1)c2ccc(CN3CCN(CC3)Cc4ccncc4)cc2)(C(F)(F)F)C(F)(F)F
SMILESCACTVS3.385OC(c1ccc(c(F)c1)c2ccc(CN3CCN(CC3)Cc4ccncc4)cc2)(C(F)(F)F)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1CN2CCN(CC2)Cc3ccncc3)c4ccc(cc4F)C(C(F)(F)F)(C(F)(F)F)O
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1CN2CCN(CC2)Cc3ccncc3)c4ccc(cc4F)C(C(F)(F)F)(C(F)(F)F)O

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건을2024-07-10부터공개중

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