C18H15F3NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3F5Z
FormulaC18H15F3NO4
IUPAC InChI Key
NBDCVASIGZQKRZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H16F3NO4/c19-18(20,21)26-15-6-2-1-5-14(15)17(25)22-13-10-8-12(9-11-13)4-3-7-16(23)24/h1-2,5-6,8-11H,3-4,7H2,(H,22,25)(H,23,24)
IUPAC Name
4-[4-[[2-(trifluoromethoxy)benzoyl]amino]phenyl]butanoic acid
Common Name
Canonical SMILES (Daylight)
OC(=O)CCCc1ccc(cc1)NC(=O)c1ccccc1OC(F)(F)F
Number of atoms41
Net Charge-1
Forcefieldmultiple
Molecule ID1401938
ChEMBL ID 316432
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 Time3:26:05 (hh:mm:ss)

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