C19H16F3N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q1DG
FormulaC19H16F3N3O2S
IUPAC InChI Key
UPSWZNMPOVJZIZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16F3N3O2S/c1-11-5-6-13(12(2)8-11)23-17(26)10-28-18-24-14(15-4-3-7-27-15)9-16(25-18)19(20,21)22/h3-9H,10H2,1-2H3,(H,23,26)
IUPAC Name
N-(2,4-dimethylphenyl)-2-[4-furan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1C)C)CS[C]1=[N]=C(C=[C](=[N]=1)c1ccco1)C(F)(F)F
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805187
ChEMBL ID 1594795
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time5:28:40 (hh:mm:ss)

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