N-[(3R)-4-Cyano-5-methyl-2-oxo-3-(trifluoromethyl)-2,3-dihydro-1H-pyrrol-3-yl]-2-furamide | C12H8F3N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0MT3
FormulaC12H8F3N3O3
IUPAC InChI Key
JORVYLXSGQOIEP-LLVKDONJSA-N
IUPAC InChI
InChI=1S/C12H8F3N3O3/c1-6-7(5-16)11(10(20)17-6,12(13,14)15)18-9(19)8-3-2-4-21-8/h2-4H,1H3,(H,17,20)(H,18,19)/t11-/m1/s1
IUPAC Name
N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]furan-2-carboxamide
Common NameN-[(3R)-4-Cyano-5-methyl-2-oxo-3-(trifluoromethyl)-2,3-dihydro-1H-pyrrol-3-yl]-2-furamide
Canonical SMILES (Daylight)
N#CC1=C(C)NC(=O)[C@@]1(NC(=O)c1ccco1)C(F)(F)F
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID147701
ChemSpider ID5454210
ChEMBL ID 1418982
Visibility Public
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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 Time3 days, 1:59:33 (hh:mm:ss)

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