2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-methylbutanamide

C16H20FN3O3 — CID 53005722

IUPAC2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-methylbutanamide
SMILESCCC(C(=O)NC)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C16H20FN3O3/c1-3-13(14(21)18-2)20-9-8-19(15(22)16(20)23)10-11-4-6-12(17)7-5-11/h4-7,13H,3,8-10H2,1-2H3,(H,18,21)
InChIKeyYYYZVRUNQDTFNN-UHFFFAOYSA-N
MW321.35 g/mol
LogP0.52
Rot. Bonds5

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

2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-methylbutanamide (PubChem CID 53005722) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-methylbutanamide.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-methylbutanamide
PubChem CID53005722
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-methylbutanamide
SMILESCCC(C(=O)NC)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C16H20FN3O3/c1-3-13(14(21)18-2)20-9-8-19(15(22)16(20)23)10-11-4-6-12(17)7-5-11/h4-7,13H,3,8-10H2,1-2H3,(H,18,21)
InChIKeyYYYZVRUNQDTFNN-UHFFFAOYSA-N
XLogP0.52
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-methylbutanamide?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-methylbutanamide (CID 53005722) is 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-methylbutanamide.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-methylbutanamide?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-methylbutanamide is CCC(C(=O)NC)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-methylbutanamide?
The InChIKey is YYYZVRUNQDTFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-3-13(14(21)18-2)20-9-8-19(15(22)16(20)23)10-11-4-6-12(17)7-5-11/h4-7,13H,3,8-10H2,1-2H3,(H,18,21).
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-methylbutanamide?
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-methylbutanamide has a molecular weight of 321.35 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-methylbutanamide is sourced from PubChem (CID 53005722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).