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

C25H22FN3O3 — CID 53135578

IUPAC4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(c4ccccc4)C(=O)C3=O)cc2)c(F)c1
InChIInChI=1S/C25H22FN3O3/c1-17-7-12-22(21(26)15-17)27-23(30)19-10-8-18(9-11-19)16-28-13-14-29(25(32)24(28)31)20-5-3-2-4-6-20/h2-12,15H,13-14,16H2,1H3,(H,27,30)
InChIKeyWHSSCZPFXUWIQO-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.76
Rot. Bonds5

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

4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide (PubChem CID 53135578) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide.

Molecular Properties

Compound Name4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide
PubChem CID53135578
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(c4ccccc4)C(=O)C3=O)cc2)c(F)c1
InChIInChI=1S/C25H22FN3O3/c1-17-7-12-22(21(26)15-17)27-23(30)19-10-8-18(9-11-19)16-28-13-14-29(25(32)24(28)31)20-5-3-2-4-6-20/h2-12,15H,13-14,16H2,1H3,(H,27,30)
InChIKeyWHSSCZPFXUWIQO-UHFFFAOYSA-N
XLogP3.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
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-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide
CID 53135615
N-(3-chlorophenyl)-4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]benzamide
CID 53135565
4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(1-phenylethyl)benzamide
CID 53135564
4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(3-methylbutyl)benzamide
CID 53135581
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
N-(2-methylphenyl)-4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
CID 50754330
N-(2,4-difluorophenyl)-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 53094546
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-fluoro-4-methylphenyl)benzamide
CID 18166253
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-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide?
The IUPAC name of 4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide (CID 53135578) is 4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide.
What is the SMILES notation for 4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide?
The canonical SMILES for 4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(c4ccccc4)C(=O)C3=O)cc2)c(F)c1.
What is the InChIKey of 4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide?
The InChIKey is WHSSCZPFXUWIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-17-7-12-22(21(26)15-17)27-23(30)19-10-8-18(9-11-19)16-28-13-14-29(25(32)24(28)31)20-5-3-2-4-6-20/h2-12,15H,13-14,16H2,1H3,(H,27,30).
What are the key properties of 4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide?
4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide has a molecular weight of 431.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide is sourced from PubChem (CID 53135578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).