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SummaryGeometryRelated PDB entries

W5R

Summary
Name:dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4~{H}-pyridine-3,5-dicarboxylate
Formula:C25 H34 F3 N3 O4
Formal charge:0
Formula weight:497.55 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4~{H}-pyridine-3,5-dicarboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C25H34F3N3O4/c1-29(2)14-12-18-21(23(32)34-6)20(16-8-10-17(11-9-16)25(26,27)28)22(24(33)35-7)19(31(18)5)13-15-30(3)4/h8-11,20H,12-15H2,1-7H3
InChIKeyInChI1.06VUSSPBFUEJHDJC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COC(=O)C1=C(CCN(C)C)N(C)C(=C(C1c2ccc(cc2)C(F)(F)F)C(=O)OC)CCN(C)C
SMILESCACTVS3.385COC(=O)C1=C(CCN(C)C)N(C)C(=C(C1c2ccc(cc2)C(F)(F)F)C(=O)OC)CCN(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1C(=C(C(C(=C1CCN(C)C)C(=O)OC)c2ccc(cc2)C(F)(F)F)C(=O)OC)CCN(C)C
SMILESOpenEye OEToolkits2.0.7CN1C(=C(C(C(=C1CCN(C)C)C(=O)OC)c2ccc(cc2)C(F)(F)F)C(=O)OC)CCN(C)C

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PDB entries from 2024-07-10

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