2-{[(6-Oxo-1,6-dihydro-3-pyridinyl)methyl]amino-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide | C23H22F3N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DM90
FormulaC23H22F3N3O2
IUPAC InChI Key
SHSORWZDEKFFLP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H22F3N3O2/c1-2-5-16-9-10-17(12-19(16)23(24,25)26)29-22(31)18-6-3-4-7-20(18)27-13-15-8-11-21(30)28-14-15/h3-4,6-12,14,27H,2,5,13H2,1H3,(H,28,30)(H,29,31)
IUPAC Name
2-[(6-oxo-1H-pyridin-3-yl)methylamino]-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide
Common Name2-{[(6-Oxo-1,6-dihydro-3-pyridinyl)methyl]amino-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide
Canonical SMILES (Daylight)
CCCc1ccc(cc1C(F)(F)F)NC(=O)c1ccccc1NCc1ccc(=O)[nH]c1
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID313638
ChemSpider ID8653132
PDB hetId GIN
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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Data

Current Processing StateCompleted
Total Processing Time0:15:07 (hh:mm:ss)

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