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

C23H33FN4O3 — CID 53005723

IUPAC2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-piperidin-1-ylpropyl)butanamide
SMILESCCC(C(=O)NCCCN1CCCCC1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C23H33FN4O3/c1-2-20(21(29)25-11-6-14-26-12-4-3-5-13-26)28-16-15-27(22(30)23(28)31)17-18-7-9-19(24)10-8-18/h7-10,20H,2-6,11-17H2,1H3,(H,25,29)
InChIKeyQOOKMHZDORLISH-UHFFFAOYSA-N
MW432.54 g/mol
LogP1.77
Rot. Bonds9

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

2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-piperidin-1-ylpropyl)butanamide (PubChem CID 53005723) has the molecular formula C23H33FN4O3 and a molecular weight of 432.54 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-piperidin-1-ylpropyl)butanamide.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-piperidin-1-ylpropyl)butanamide
PubChem CID53005723
Molecular FormulaC23H33FN4O3
Molecular Weight432.54 g/mol
Exact Mass432.25
IUPAC Name2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-piperidin-1-ylpropyl)butanamide
SMILESCCC(C(=O)NCCCN1CCCCC1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C23H33FN4O3/c1-2-20(21(29)25-11-6-14-26-12-4-3-5-13-26)28-16-15-27(22(30)23(28)31)17-18-7-9-19(24)10-8-18/h7-10,20H,2-6,11-17H2,1H3,(H,25,29)
InChIKeyQOOKMHZDORLISH-UHFFFAOYSA-N
XLogP1.77
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxypropyl)butanamide
CID 53005720
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 93056451
(2S)-N-cyclooctyl-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 95067134
(2R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 95067133
(2R)-N-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 93056448
(2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(4-methoxyphenyl)butanamide
CID 93056364
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylbutanamide
CID 53005706
(2R)-N-(4-ethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 93056412
(2S)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxyphenyl)butanamide
CID 93056358
(2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 95067131
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 93056474
(2R)-2-(4-fluorophenoxy)-N-(3-piperidin-1-ylpropyl)butanamide
CID 28576885

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-piperidin-1-ylpropyl)butanamide?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-piperidin-1-ylpropyl)butanamide (CID 53005723) is 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-piperidin-1-ylpropyl)butanamide.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-piperidin-1-ylpropyl)butanamide?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-piperidin-1-ylpropyl)butanamide is CCC(C(=O)NCCCN1CCCCC1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-piperidin-1-ylpropyl)butanamide?
The InChIKey is QOOKMHZDORLISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O3/c1-2-20(21(29)25-11-6-14-26-12-4-3-5-13-26)28-16-15-27(22(30)23(28)31)17-18-7-9-19(24)10-8-18/h7-10,20H,2-6,11-17H2,1H3,(H,25,29).
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-piperidin-1-ylpropyl)butanamide?
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-piperidin-1-ylpropyl)butanamide has a molecular weight of 432.54 g/mol, XLogP of 1.77, 9 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-(3-piperidin-1-ylpropyl)butanamide is sourced from PubChem (CID 53005723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).