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SummaryGeometryRelated PDB entries

UA6

Summary
Name:2-[2,4-bis(trifluoromethyl)phenyl]-N-phenyl-N-[3-(pyridazin-3-yl)prop-2-yn-1-yl]acetamide
Formula:C23 H15 F6 N3 O
Formal charge:0
Formula weight:463.375 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[2,4-bis(trifluoromethyl)phenyl]-N-phenyl-N-[3-(pyridazin-3-yl)prop-2-yn-1-yl]acetamide
OpenEye OEToolkits2.0.72-[2,4-bis(trifluoromethyl)phenyl]-~{N}-phenyl-~{N}-(3-pyridazin-3-ylprop-2-ynyl)ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1ccc(CC(=O)N(CC#Cc2cccnn2)c2ccccc2)c(c1)C(F)(F)F
InChIInChI1.06InChI=1S/C23H15F6N3O/c24-22(25,26)17-11-10-16(20(15-17)23(27,28)29)14-21(33)32(19-8-2-1-3-9-19)13-5-7-18-6-4-12-30-31-18/h1-4,6,8-12,15H,13-14H2
InChIKeyInChI1.06SCSRPWBBDHKGCX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1ccc(CC(=O)N(CC#Cc2cccnn2)c3ccccc3)c(c1)C(F)(F)F
SMILESCACTVS3.385FC(F)(F)c1ccc(CC(=O)N(CC#Cc2cccnn2)c3ccccc3)c(c1)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)N(CC#Cc2cccnn2)C(=O)Cc3ccc(cc3C(F)(F)F)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)N(CC#Cc2cccnn2)C(=O)Cc3ccc(cc3C(F)(F)F)C(F)(F)F

221051

PDB entries from 2024-06-12

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