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

C20H21FN4O3 — CID 53005706

IUPAC2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylbutanamide
SMILESCCC(C(=O)Nc1ccccn1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C20H21FN4O3/c1-2-16(18(26)23-17-5-3-4-10-22-17)25-12-11-24(19(27)20(25)28)13-14-6-8-15(21)9-7-14/h3-10,16H,2,11-13H2,1H3,(H,22,23,26)
InChIKeyZDTFAEALCLFILF-UHFFFAOYSA-N
MW384.41 g/mol
LogP1.81
Rot. Bonds6

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

2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylbutanamide (PubChem CID 53005706) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylbutanamide.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylbutanamide
PubChem CID53005706
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylbutanamide
SMILESCCC(C(=O)Nc1ccccn1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C20H21FN4O3/c1-2-16(18(26)23-17-5-3-4-10-22-17)25-12-11-24(19(27)20(25)28)13-14-6-8-15(21)9-7-14/h3-10,16H,2,11-13H2,1H3,(H,22,23,26)
InChIKeyZDTFAEALCLFILF-UHFFFAOYSA-N
XLogP1.81
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-pyridin-2-ylbutanamide?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylbutanamide (CID 53005706) is 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylbutanamide.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylbutanamide?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylbutanamide is CCC(C(=O)Nc1ccccn1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylbutanamide?
The InChIKey is ZDTFAEALCLFILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-2-16(18(26)23-17-5-3-4-10-22-17)25-12-11-24(19(27)20(25)28)13-14-6-8-15(21)9-7-14/h3-10,16H,2,11-13H2,1H3,(H,22,23,26).
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylbutanamide?
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylbutanamide has a molecular weight of 384.41 g/mol, XLogP of 1.81, 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-pyridin-2-ylbutanamide is sourced from PubChem (CID 53005706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).