N-(4-Chlorophenyl)-6-methoxy-N-methyl-4-(trifluoromethyl)nicotinamide | C15H12ClF3N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OA1I
FormulaC15H12ClF3N2O2
IUPAC InChI Key
AIKAUVSOJJFCLM-NSHDSACASA-N
IUPAC InChI
InChI=1S/C15H13ClF3N2O2/c1-21(10-5-3-9(16)4-6-10)14(22)11-8-20-13(23-2)7-12(11)15(17,18)19/h3-8,11H,1-2H3/t11-/m0/s1
IUPAC Name
Common NameN-(4-Chlorophenyl)-6-methoxy-N-methyl-4-(trifluoromethyl)nicotinamide
Canonical SMILES (Daylight)
FC(F)(F)C1=CC(=[N]=C[C@@H]1C(=O)N(c1ccc(cc1)Cl)C)OC
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID328877
ChemSpider ID2009020
ChEMBL ID 1573640
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3 days, 1:48:15 (hh:mm:ss)

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Calculated Solvation Free Energy

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