C15H19F3N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F4AM
FormulaC15H19F3N2O4
IUPAC InChI Key
CFPOKRPHFYVLTK-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C15H19F3N2O4/c1-3-4-9-19-13(22)20-11-7-5-10(6-8-11)14(23,12(21)24-2)15(16,17)18/h5-8,23H,3-4,9H2,1-2H3,(H2,19,20,22)/t14-/m0/s1
IUPAC Name
methyl (2S)-2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
Common Name
Canonical SMILES (Daylight)
CCCCNC(=O)Nc1ccc(cc1)[C@@](C(F)(F)F)(C(=O)OC)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719601
ChEMBL ID 1333739
Visibility Public
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NMR Parameters

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 Time1:32:26 (hh:mm:ss)

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