66K

4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}phenyl)-3-(trifluoromethyl)benzamide

Created: 2016-02-04
Last modified:  2016-07-13

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Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count0
Bond Count83
Aromatic Bond Count18
2D diagram of 66K
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Chemical Component Summary

Name4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}phenyl)-3-(trifluoromethyl)benzamide
Systematic Name (OpenEye OEToolkits)4-[(4-methylpiperazin-1-yl)methyl]-~{N}-[4-methyl-3-(1-pyridin-3-ylcarbonylpiperidin-4-yl)oxy-phenyl]-3-(trifluoromethyl)benzamide
FormulaC32 H36 F3 N5 O3
Molecular Weight595.655
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1CN(C)CCN1Cc2ccc(cc2C(F)(F)F)C(Nc3ccc(C)c(c3)OC4CCN(CC4)C(=O)c5cccnc5)=O
SMILESCACTVS3.385CN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(OC4CCN(CC4)C(=O)c5cccnc5)c3
SMILESOpenEye OEToolkits2.0.4Cc1ccc(cc1OC2CCN(CC2)C(=O)c3cccnc3)NC(=O)c4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
Canonical SMILESCACTVS3.385 CN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(OC4CCN(CC4)C(=O)c5cccnc5)c3
Canonical SMILESOpenEye OEToolkits2.0.4 Cc1ccc(cc1OC2CCN(CC2)C(=O)c3cccnc3)NC(=O)c4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
InChIInChI1.03 InChI=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)
InChIKeyInChI1.03 CBLZTDLZCXMNCE-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 121232411
ChEMBL CHEMBL3963223