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

C18H24FN3O3 — CID 53005711

IUPAC2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C18H24FN3O3/c1-4-15(16(23)20-12(2)3)22-10-9-21(17(24)18(22)25)11-13-5-7-14(19)8-6-13/h5-8,12,15H,4,9-11H2,1-3H3,(H,20,23)
InChIKeySMKGIBPJQNINIP-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.30
Rot. Bonds6

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

2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylbutanamide (PubChem CID 53005711) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylbutanamide
PubChem CID53005711
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C18H24FN3O3/c1-4-15(16(23)20-12(2)3)22-10-9-21(17(24)18(22)25)11-13-5-7-14(19)8-6-13/h5-8,12,15H,4,9-11H2,1-3H3,(H,20,23)
InChIKeySMKGIBPJQNINIP-UHFFFAOYSA-N
XLogP1.30
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.30
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-propan-2-ylbutanamide?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylbutanamide (CID 53005711) is 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylbutanamide?
The InChIKey is SMKGIBPJQNINIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-4-15(16(23)20-12(2)3)22-10-9-21(17(24)18(22)25)11-13-5-7-14(19)8-6-13/h5-8,12,15H,4,9-11H2,1-3H3,(H,20,23).
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylbutanamide?
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylbutanamide has a molecular weight of 349.41 g/mol, XLogP of 1.30, 6 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-propan-2-ylbutanamide is sourced from PubChem (CID 53005711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).