2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl-N-(isopropylcarbamoyl)acetamide | C12H13ClF3N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5YO7
FormulaC12H13ClF3N3O2S
IUPAC InChI Key
UQZOJJCYYQNXNQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H14ClF3N3O2S/c1-6(2)18-11(21)19-9(20)5-22-10-8(13)3-7(4-17-10)12(14,15)16/h3-4,6-7H,5H2,1-2H3,(H2,18,19,20,21)
IUPAC Name
Common Name2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl-N-(isopropylcarbamoyl)acetamide
Canonical SMILES (Daylight)
FC(F)(F)[C@@H]1C=C(C(=[N]=C1)SCC(=O)NC(=O)NC(C)C)Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323762
ChemSpider ID1853845
ChEMBL ID 1418000
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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Data

Current Processing StateCompleted
Total Processing Time1 day, 17:34:56 (hh:mm:ss)

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