1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-fluorophenyl)ethane-1,2-dione

C20H18BrFN2O3 — CID 24993525

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-fluorophenyl)ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C20H18BrFN2O3/c1-13-12-23(19(26)14-5-3-2-4-6-14)9-10-24(13)20(27)18(25)16-8-7-15(21)11-17(16)22/h2-8,11,13H,9-10,12H2,1H3/t13-/m1/s1
InChIKeyVVEBFUHTGTVZGM-CYBMUJFWSA-N
MW433.28 g/mol
LogP3.14
Rot. Bonds3

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-fluorophenyl)ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-fluorophenyl)ethane-1,2-dione (PubChem CID 24993525) has the molecular formula C20H18BrFN2O3 and a molecular weight of 433.28 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-fluorophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-fluorophenyl)ethane-1,2-dione
PubChem CID24993525
Molecular FormulaC20H18BrFN2O3
Molecular Weight433.28 g/mol
Exact Mass432.05
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-fluorophenyl)ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C20H18BrFN2O3/c1-13-12-23(19(26)14-5-3-2-4-6-14)9-10-24(13)20(27)18(25)16-8-7-15(21)11-17(16)22/h2-8,11,13H,9-10,12H2,1H3/t13-/m1/s1
InChIKeyVVEBFUHTGTVZGM-CYBMUJFWSA-N
XLogP3.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-fluorophenyl)ethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-fluorophenyl)ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-fluorophenyl)ethane-1,2-dione (CID 24993525) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-fluorophenyl)ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-fluorophenyl)ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-fluorophenyl)ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(Br)cc1F.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-fluorophenyl)ethane-1,2-dione?
The InChIKey is VVEBFUHTGTVZGM-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18BrFN2O3/c1-13-12-23(19(26)14-5-3-2-4-6-14)9-10-24(13)20(27)18(25)16-8-7-15(21)11-17(16)22/h2-8,11,13H,9-10,12H2,1H3/t13-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-fluorophenyl)ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-fluorophenyl)ethane-1,2-dione has a molecular weight of 433.28 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-fluorophenyl)ethane-1,2-dione is sourced from PubChem (CID 24993525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).