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

C21H22FN3O3 — CID 53135695

IUPAC4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)NCc3ccc(F)cc3)cc2)C(=O)C1=O
InChIInChI=1S/C21H22FN3O3/c1-2-24-11-12-25(21(28)20(24)27)14-16-3-7-17(8-4-16)19(26)23-13-15-5-9-18(22)10-6-15/h3-10H,2,11-14H2,1H3,(H,23,26)
InChIKeyULVWGKQEVYFTEE-UHFFFAOYSA-N
MW383.42 g/mol
LogP1.95
Rot. Bonds6

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

4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 53135695) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID53135695
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)NCc3ccc(F)cc3)cc2)C(=O)C1=O
InChIInChI=1S/C21H22FN3O3/c1-2-24-11-12-25(21(28)20(24)27)14-16-3-7-17(8-4-16)19(26)23-13-15-5-9-18(22)10-6-15/h3-10H,2,11-14H2,1H3,(H,23,26)
InChIKeyULVWGKQEVYFTEE-UHFFFAOYSA-N
XLogP1.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide
CID 53135372
4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 53135643
N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
CID 95092870
N-butan-2-yl-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
CID 53135645
methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate
CID 28942654
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 93056451
1-ethyl-4-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]piperazine-2,3-dione
CID 53135726
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-ethylphenyl)benzamide
CID 53135720
N-(4-ethoxyphenyl)-4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzamide
CID 53135680
N-[(4-fluorophenyl)methyl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 42858918

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]benzamide (CID 53135695) is 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]benzamide is CCN1CCN(Cc2ccc(C(=O)NCc3ccc(F)cc3)cc2)C(=O)C1=O.
What is the InChIKey of 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is ULVWGKQEVYFTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-2-24-11-12-25(21(28)20(24)27)14-16-3-7-17(8-4-16)19(26)23-13-15-5-9-18(22)10-6-15/h3-10H,2,11-14H2,1H3,(H,23,26).
What are the key properties of 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]benzamide?
4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 383.42 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 53135695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).