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SummaryGeometryRelated PDB entries

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Summary
Name:4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}phenyl)-3-(trifluoromethyl)benzamide
Formula:C32 H36 F3 N5 O3
Formal charge:0
Formula weight:595.655 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}phenyl)-3-(trifluoromethyl)benzamide
OpenEye OEToolkits2.0.44-[(4-methylpiperazin-1-yl)methyl]-~{N}-[4-methyl-3-(1-pyridin-3-ylcarbonylpiperidin-4-yl)oxy-phenyl]-3-(trifluoromethyl)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1CN(C)CCN1Cc2ccc(cc2C(F)(F)F)C(Nc3ccc(C)c(c3)OC4CCN(CC4)C(=O)c5cccnc5)=O
InChIInChI1.03InChI=1S/C32H36F3N5O3/c1-22-5-8-26(19-29(22)43-27-9-12-40(13-10-27)31(42)24-4-3-11-36-20-24)37-30(41)23-6-7-25(28(18-23)32(33,34)35)21-39-16-14-38(2)15-17-39/h3-8,11,18-20,27H,9-10,12-17,21H2,1-2H3,(H,37,41)
InChIKeyInChI1.03CBLZTDLZCXMNCE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(OC4CCN(CC4)C(=O)c5cccnc5)c3
SMILESCACTVS3.385CN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(OC4CCN(CC4)C(=O)c5cccnc5)c3
SMILES_CANONICALOpenEye OEToolkits2.0.4Cc1ccc(cc1OC2CCN(CC2)C(=O)c3cccnc3)NC(=O)c4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
SMILESOpenEye OEToolkits2.0.4Cc1ccc(cc1OC2CCN(CC2)C(=O)c3cccnc3)NC(=O)c4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C

223166

PDB entries from 2024-07-31

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