C18H18F3N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JUL3
FormulaC18H18F3N3O
IUPAC InChI Key
BYZYRFBQSQXOKA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18F3N3O/c1-13-2-4-14(5-3-13)17(25)24-10-8-23(9-11-24)16-7-6-15(12-22-16)18(19,20)21/h2-7,12H,8-11H2,1H3
IUPAC Name
(4-methylphenyl)-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)C(=O)N1CCN(CC1)[C]1=CC=C(C=[N]=1)C(F)(F)F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727248
ChEMBL ID 1494865
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time5:49:25 (hh:mm:ss)

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