2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(5-methyl-2-pyridinyl)butanamide

C21H23FN4O3 — CID 53005705

IUPAC2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(5-methyl-2-pyridinyl)butanamide
SMILESCCC(C(=O)Nc1ccc(C)cn1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C21H23FN4O3/c1-3-17(19(27)24-18-9-4-14(2)12-23-18)26-11-10-25(20(28)21(26)29)13-15-5-7-16(22)8-6-15/h4-9,12,17H,3,10-11,13H2,1-2H3,(H,23,24,27)
InChIKeyOQSCYWRBURYHRL-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.12
Rot. Bonds6

About 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(5-methyl-2-pyridinyl)butanamide

2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(5-methyl-2-pyridinyl)butanamide (PubChem CID 53005705) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(5-methyl-2-pyridinyl)butanamide.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(5-methyl-2-pyridinyl)butanamide
PubChem CID53005705
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(5-methyl-2-pyridinyl)butanamide
SMILESCCC(C(=O)Nc1ccc(C)cn1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C21H23FN4O3/c1-3-17(19(27)24-18-9-4-14(2)12-23-18)26-11-10-25(20(28)21(26)29)13-15-5-7-16(22)8-6-15/h4-9,12,17H,3,10-11,13H2,1-2H3,(H,23,24,27)
InChIKeyOQSCYWRBURYHRL-UHFFFAOYSA-N
XLogP2.12
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(5-methyl-2-pyridinyl)butanamide with MolForge

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Related Compounds

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Telcagepant
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(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone
CID 50922681
Jnj-17203212
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Asp-5854
CID 24810000
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CID 447221
N,N'-Bis(2-pyridyl)oxalamide
CID 1927420
L-375378
CID 154118
Gnf6231
CID 46927297
4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide
CID 11670435

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(5-methyl-2-pyridinyl)butanamide?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(5-methyl-2-pyridinyl)butanamide (CID 53005705) is 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(5-methyl-2-pyridinyl)butanamide.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(5-methyl-2-pyridinyl)butanamide?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(5-methyl-2-pyridinyl)butanamide is CCC(C(=O)Nc1ccc(C)cn1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(5-methyl-2-pyridinyl)butanamide?
The InChIKey is OQSCYWRBURYHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-3-17(19(27)24-18-9-4-14(2)12-23-18)26-11-10-25(20(28)21(26)29)13-15-5-7-16(22)8-6-15/h4-9,12,17H,3,10-11,13H2,1-2H3,(H,23,24,27).
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(5-methyl-2-pyridinyl)butanamide?
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(5-methyl-2-pyridinyl)butanamide has a molecular weight of 398.44 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(5-methyl-2-pyridinyl)butanamide is sourced from PubChem (CID 53005705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).