4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide

C26H24FN3O3 — CID 53135615

IUPAC4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(Cc4ccccc4)C(=O)C3=O)cc2)c(F)c1
InChIInChI=1S/C26H24FN3O3/c1-18-7-12-23(22(27)15-18)28-24(31)21-10-8-20(9-11-21)17-30-14-13-29(25(32)26(30)33)16-19-5-3-2-4-6-19/h2-12,15H,13-14,16-17H2,1H3,(H,28,31)
InChIKeyXYRTZBRJLIVZTJ-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.76
Rot. Bonds6

About 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide

4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide (PubChem CID 53135615) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide.

Molecular Properties

Compound Name4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide
PubChem CID53135615
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Name4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(Cc4ccccc4)C(=O)C3=O)cc2)c(F)c1
InChIInChI=1S/C26H24FN3O3/c1-18-7-12-23(22(27)15-18)28-24(31)21-10-8-20(9-11-21)17-30-14-13-29(25(32)26(30)33)16-19-5-3-2-4-6-19/h2-12,15H,13-14,16-17H2,1H3,(H,28,31)
InChIKeyXYRTZBRJLIVZTJ-UHFFFAOYSA-N
XLogP3.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide
CID 53135578
N-(2-fluorophenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063782
N-(2,4-difluorophenyl)-4-(2,3-dihydroindol-1-ylmethyl)benzamide
CID 92674557
4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-ethylphenyl)benzamide
CID 53135720
N-(2,4-difluorophenyl)-4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzamide
CID 38005181
1-benzyl-N-(2-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 18152232
4-[(4-benzylpiperidin-1-yl)methyl]-N-(2,4-dimethylphenyl)benzamide
CID 1364318
methyl 4-[(2-fluoro-4-methylphenyl)carbamoyl]benzoate
CID 26522804
N-(2,4-difluorophenyl)-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 53094546
N-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide
CID 53135445
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(4-fluoro-3-methylphenyl)benzamide
CID 53135438
4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2-fluoro-4-methylphenyl)benzamide
CID 53139514

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide?
The IUPAC name of 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide (CID 53135615) is 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide.
What is the SMILES notation for 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide?
The canonical SMILES for 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(Cc4ccccc4)C(=O)C3=O)cc2)c(F)c1.
What is the InChIKey of 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide?
The InChIKey is XYRTZBRJLIVZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-18-7-12-23(22(27)15-18)28-24(31)21-10-8-20(9-11-21)17-30-14-13-29(25(32)26(30)33)16-19-5-3-2-4-6-19/h2-12,15H,13-14,16-17H2,1H3,(H,28,31).
What are the key properties of 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide?
4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide has a molecular weight of 445.49 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide is sourced from PubChem (CID 53135615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).