C17H15F3N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BGYV
FormulaC17H15F3N2O5
IUPAC InChI Key
MUFRKABBMJKUPZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H16F3N2O5/c1-3-27-14-7-5-11(17(18,19)20)9-12(14)21-16(23)10-4-6-15(26-2)13(8-10)22(24)25/h4-9H,3H2,1-2H3,(H,21,23)(H,24,25)
IUPAC Name
N-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide
Common Name
Canonical SMILES (Daylight)
CCOc1ccc(cc1NC(=O)c1ccc(c(c1)[N+](=O)[O-])OC)C(F)(F)F
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575523
ChEMBL ID 1376289
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 Time1:58:22 (hh:mm:ss)

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