(2S)-1-{[2-Chloro-5-(trifluoromethyl)phenyl]amino-1-oxo-2-propanylcyclopropanecarboxylate | C14H13ClF3NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DY6P
FormulaC14H13ClF3NO3
IUPAC InChI Key
PVIZCPFRCFMYAP-ZETCQYMHSA-N
IUPAC InChI
InChI=1S/C14H13ClF3NO3/c1-7(22-13(21)8-2-3-8)12(20)19-11-6-9(14(16,17)18)4-5-10(11)15/h4-8H,2-3H2,1H3,(H,19,20)/t7-/m0/s1
IUPAC Name
[(2S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]amino]-1-oxopropan-2-yl] cyclopropanecarboxylate
Common Name(2S)-1-{[2-Chloro-5-(trifluoromethyl)phenyl]amino-1-oxo-2-propanylcyclopropanecarboxylate
Canonical SMILES (Daylight)
C[C@H](OC(=O)C1CC1)C(=O)Nc1cc(ccc1Cl)C(F)(F)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323695
ChemSpider ID1761706
ChEMBL ID 1416110
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 14:54:53 (hh:mm:ss)

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