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

C25H23FN4O3 — CID 53135643

IUPAC4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1cccnc1)c1ccc(CN2CCN(Cc3ccc(F)cc3)C(=O)C2=O)cc1
InChIInChI=1S/C25H23FN4O3/c26-22-9-5-19(6-10-22)17-30-13-12-29(24(32)25(30)33)16-18-3-7-21(8-4-18)23(31)28-15-20-2-1-11-27-14-20/h1-11,14H,12-13,15-17H2,(H,28,31)
InChIKeyLQIWSDQTVZCLHZ-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.52
Rot. Bonds7

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

4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 53135643) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID53135643
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1cccnc1)c1ccc(CN2CCN(Cc3ccc(F)cc3)C(=O)C2=O)cc1
InChIInChI=1S/C25H23FN4O3/c26-22-9-5-19(6-10-22)17-30-13-12-29(24(32)25(30)33)16-18-3-7-21(8-4-18)23(31)28-15-20-2-1-11-27-14-20/h1-11,14H,12-13,15-17H2,(H,28,31)
InChIKeyLQIWSDQTVZCLHZ-UHFFFAOYSA-N
XLogP2.52
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 53135695
N-[(4-fluorophenyl)methyl]-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide
CID 53135372
N-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethylamino)benzamide
CID 51086157
4-N-(4-fluorophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047677
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109157937
4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 46250012
2-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-5-carboxamide
CID 10047137
4-(aminomethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 28545926
N-(pyridin-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044237
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43921877
3-N-[2-(4-fluorophenyl)ethyl]-5-N-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 109105993
2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 1204787

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide (CID 53135643) is 4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide is O=C(NCc1cccnc1)c1ccc(CN2CCN(Cc3ccc(F)cc3)C(=O)C2=O)cc1.
What is the InChIKey of 4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is LQIWSDQTVZCLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c26-22-9-5-19(6-10-22)17-30-13-12-29(24(32)25(30)33)16-18-3-7-21(8-4-18)23(31)28-15-20-2-1-11-27-14-20/h1-11,14H,12-13,15-17H2,(H,28,31).
What are the key properties of 4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide?
4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 446.48 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 53135643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).