C20H18F3N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)REJZ
FormulaC20H18F3N3O2S
IUPAC InChI Key
UPXWQPPCTRVALL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H18F3N3O2S/c1-3-26-18-11-14(20(21,22)23)7-10-16(18)17(12-24)19(26)13-5-8-15(9-6-13)25-29(27,28)4-2/h5-11,25H,3-4H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1c(c2ccc(cc2)NS(=O)(=O)CC)n(c2c1ccc(c2)C(F)(F)F)CC
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022687
ChEMBL ID 2398042
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:21:59 (hh:mm:ss)

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