C20H16ClF2N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WF02
FormulaC20H16ClF2N3O
IUPAC InChI Key
VXXYTHPPNAZEQT-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C20H16ClF2N3O/c21-14-3-1-4-15(12-14)24-20(27)26-10-9-25-8-2-5-18(25)19(26)13-6-7-16(22)17(23)11-13/h1-8,11-12,19H,9-10H2,(H,24,27)/t19-/m0/s1
IUPAC Name
(1S)-N-(3-chlorophenyl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[2,1-c]pyrazine-2-carboxamide
Common Name
Canonical SMILES (Daylight)
Clc1cccc(c1)NC(=O)N1CCn2c([C@@H]1c1ccc(c(c1)F)F)ccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713863
ChEMBL ID 590651
Visibility Public
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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 Time2:35:58 (hh:mm:ss)

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