C21H14ClF6N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E6Q3
FormulaC21H14ClF6N3O
IUPAC InChI Key
INOKBOUVRKUFAW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H14ClF6N3O/c1-11-9-13(22)5-7-16(11)30-18-15(6-8-17(31-18)21(26,27)28)19(32)29-14-4-2-3-12(10-14)20(23,24)25/h2-10,30H,1H3,(H,29,32)
IUPAC Name
2-[(4-chloro-2-methylphenyl)amino]-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1)C)NC1=[N]=[C](=CC=C1C(=O)Nc1cccc(c1)C(F)(F)F)C(F)(F)F
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1918050
ChEMBL ID 271146
Visibility Public
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1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time2:42:27 (hh:mm:ss)

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