N-benzyl-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide

C27H26FN3O3 — CID 126479462

IUPACN-benzyl-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide
SMILESCc1ccc(CN2C(=O)CN(CC(=O)NCc3ccccc3)C(=O)C2c2ccccc2F)cc1
InChIInChI=1S/C27H26FN3O3/c1-19-11-13-21(14-12-19)16-31-25(33)18-30(17-24(32)29-15-20-7-3-2-4-8-20)27(34)26(31)22-9-5-6-10-23(22)28/h2-14,26H,15-18H2,1H3,(H,29,32)
InChIKeyQSMNVLTZGNVIJX-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.36
Rot. Bonds7

About N-benzyl-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide

N-benzyl-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide (PubChem CID 126479462) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is N-benzyl-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide
PubChem CID126479462
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC NameN-benzyl-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide
SMILESCc1ccc(CN2C(=O)CN(CC(=O)NCc3ccccc3)C(=O)C2c2ccccc2F)cc1
InChIInChI=1S/C27H26FN3O3/c1-19-11-13-21(14-12-19)16-31-25(33)18-30(17-24(32)29-15-20-7-3-2-4-8-20)27(34)26(31)22-9-5-6-10-23(22)28/h2-14,26H,15-18H2,1H3,(H,29,32)
InChIKeyQSMNVLTZGNVIJX-UHFFFAOYSA-N
XLogP3.36
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide
CID 126479616
2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 5012842
N-(2,3-dimethylcyclohexyl)-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide
CID 126479477
2-(2-fluorophenyl)-3-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 22332064
2-(4-benzyl-2,3-dioxopyrazin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 6625783
2-(3-benzyl-2-oxoimidazolidin-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 4287057
N-[(4-methylphenyl)methyl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 34943408
(2S)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one
CID 94072902
N-[(4-methylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9325430
2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 53041860
2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 46279705
2-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 874332

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide (CID 126479462) is N-benzyl-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide is Cc1ccc(CN2C(=O)CN(CC(=O)NCc3ccccc3)C(=O)C2c2ccccc2F)cc1.
What is the InChIKey of N-benzyl-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide?
The InChIKey is QSMNVLTZGNVIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-19-11-13-21(14-12-19)16-31-25(33)18-30(17-24(32)29-15-20-7-3-2-4-8-20)27(34)26(31)22-9-5-6-10-23(22)28/h2-14,26H,15-18H2,1H3,(H,29,32).
What are the key properties of N-benzyl-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide?
N-benzyl-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide has a molecular weight of 459.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide is sourced from PubChem (CID 126479462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).