N-[4-Chloro-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide | C13H10ClF3N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FV2A
FormulaC13H10ClF3N2O2
IUPAC InChI Key
WPOJTXLSSOEZIR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H10ClF3N2O2/c1-6-11(7(2)21-19-6)12(20)18-10-4-3-8(14)5-9(10)13(15,16)17/h3-5H,1-2H3,(H,18,20)
IUPAC Name
N-[4-chloro-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
Common NameN-[4-Chloro-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
Canonical SMILES (Daylight)
Clc1ccc(c(c1)C(F)(F)F)NC(=O)c1c(C)noc1C
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID189239
ChemSpider ID1047707
ChEMBL ID 1704803
Visibility Public
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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 Time34 days, 22:59:59 (hh:mm:ss)

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