C15H25F3N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NCOC
FormulaC15H25F3N4O4
IUPAC InChI Key
FTHTYVQDPYXPFW-KBIXCLLPSA-N
IUPAC InChI
InChI=1S/C15H25F3N4O4/c1-7(15(16,17)18)6-11(14(26)21-8(2)12(24)19-5)22-13(25)9(3)20-10(4)23/h7-9,11H,6H2,1-5H3,(H,19,24)(H,20,23)(H,21,26)(H,22,25)/t7-,8-,9-,11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](C[C@@H](C(F)(F)F)C)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID1210451
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 21:10:32 (hh:mm:ss)

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