C21H16ClF3N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1MLL
FormulaC21H16ClF3N4O3
IUPAC InChI Key
WMDYJFHQZUSINS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H16ClF3N4O3/c1-26-19(30)12-8-16(11-27-10-12)32-15-5-2-13(3-6-15)28-20(31)29-14-4-7-18(22)17(9-14)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
IUPAC Name
5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-3-carboxamide
Common Name
Canonical SMILES (Daylight)
CNC(=O)C1=[CH]=[N]=CC(=C1)Oc1ccc(cc1)NC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2049188
ChEMBL ID 163848
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time5:36:07 (hh:mm:ss)

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