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SummaryGeometryRelated PDB entries

UJC

Summary
Name:(1S)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide
Formula:C25 H19 F4 N3 O3
Formal charge:0
Formula weight:485.43 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide
OpenEye OEToolkits2.0.7(1~{S})-7-[[3-fluoranyl-5-(trifluoromethyl)phenyl]carbonylamino]-~{N}-methyl-1-(2-methylphenyl)-3-oxidanylidene-1,2-dihydroisoindole-5-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1cc(cc(F)c1)C(=O)Nc1cc(cc2C(=O)NC(c21)c1ccccc1C)C(=O)NC
InChIInChI1.06InChI=1S/C25H19F4N3O3/c1-12-5-3-4-6-17(12)21-20-18(24(35)32-21)9-14(22(33)30-2)10-19(20)31-23(34)13-7-15(25(27,28)29)11-16(26)8-13/h3-11,21H,1-2H3,(H,30,33)(H,31,34)(H,32,35)/t21-/m0/s1
InChIKeyInChI1.06CIGJKSFOADUAIC-NRFANRHFSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)c1cc(NC(=O)c2cc(F)cc(c2)C(F)(F)F)c3[C@@H](NC(=O)c3c1)c4ccccc4C
SMILESCACTVS3.385CNC(=O)c1cc(NC(=O)c2cc(F)cc(c2)C(F)(F)F)c3[CH](NC(=O)c3c1)c4ccccc4C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccccc1[C@H]2c3c(cc(cc3NC(=O)c4cc(cc(c4)F)C(F)(F)F)C(=O)NC)C(=O)N2
SMILESOpenEye OEToolkits2.0.7Cc1ccccc1C2c3c(cc(cc3NC(=O)c4cc(cc(c4)F)C(F)(F)F)C(=O)NC)C(=O)N2

223532

건을2024-08-07부터공개중

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