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

C22H24FN3O3 — CID 53135438

IUPAC4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(4-fluoro-3-methylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(CN3CCN(C(C)C)C(=O)C3=O)cc2)ccc1F
InChIInChI=1S/C22H24FN3O3/c1-14(2)26-11-10-25(21(28)22(26)29)13-16-4-6-17(7-5-16)20(27)24-18-8-9-19(23)15(3)12-18/h4-9,12,14H,10-11,13H2,1-3H3,(H,24,27)
InChIKeyUOVLPOHMXPFBCW-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.97
Rot. Bonds5

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

4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(4-fluoro-3-methylphenyl)benzamide (PubChem CID 53135438) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(4-fluoro-3-methylphenyl)benzamide.

Molecular Properties

Compound Name4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(4-fluoro-3-methylphenyl)benzamide
PubChem CID53135438
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(4-fluoro-3-methylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(CN3CCN(C(C)C)C(=O)C3=O)cc2)ccc1F
InChIInChI=1S/C22H24FN3O3/c1-14(2)26-11-10-25(21(28)22(26)29)13-16-4-6-17(7-5-16)20(27)24-18-8-9-19(23)15(3)12-18/h4-9,12,14H,10-11,13H2,1-3H3,(H,24,27)
InChIKeyUOVLPOHMXPFBCW-UHFFFAOYSA-N
XLogP2.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.97
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-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide
CID 53135422
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-propan-2-ylbenzamide
CID 53135397
4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide
CID 53135499
4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide
CID 53135615
N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
CID 95092870
N-butan-2-yl-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
CID 53135645
N-(4-ethoxyphenyl)-4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzamide
CID 53135680
N-(3,4-difluorophenyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 17498612
N-(3-chlorophenyl)-4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]benzamide
CID 53135565
N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;hydrochloride
CID 110776367
4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide
CID 53135578

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(4-fluoro-3-methylphenyl)benzamide?
The IUPAC name of 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(4-fluoro-3-methylphenyl)benzamide (CID 53135438) is 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(4-fluoro-3-methylphenyl)benzamide.
What is the SMILES notation for 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(4-fluoro-3-methylphenyl)benzamide?
The canonical SMILES for 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(4-fluoro-3-methylphenyl)benzamide is Cc1cc(NC(=O)c2ccc(CN3CCN(C(C)C)C(=O)C3=O)cc2)ccc1F.
What is the InChIKey of 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(4-fluoro-3-methylphenyl)benzamide?
The InChIKey is UOVLPOHMXPFBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-14(2)26-11-10-25(21(28)22(26)29)13-16-4-6-17(7-5-16)20(27)24-18-8-9-19(23)15(3)12-18/h4-9,12,14H,10-11,13H2,1-3H3,(H,24,27).
What are the key properties of 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(4-fluoro-3-methylphenyl)benzamide?
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(4-fluoro-3-methylphenyl)benzamide has a molecular weight of 397.45 g/mol, XLogP of 2.97, 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-propan-2-ylpiperazin-1-yl)methyl]-N-(4-fluoro-3-methylphenyl)benzamide is sourced from PubChem (CID 53135438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).