2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide

C21H25FN4O3 — CID 45241040

IUPAC2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide
SMILESCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2cccnc2)c(F)c1
InChIInChI=1S/C21H25FN4O3/c1-29-17-5-4-16(18(22)11-17)14-26-10-9-25-21(28)19(26)12-20(27)24-8-6-15-3-2-7-23-13-15/h2-5,7,11,13,19H,6,8-10,12,14H2,1H3,(H,24,27)(H,25,28)
InChIKeyLQBQVJNJVLAZEH-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.28
Rot. Bonds8

About 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide

2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide (PubChem CID 45241040) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide.

Molecular Properties

Compound Name2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide
PubChem CID45241040
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide
SMILESCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2cccnc2)c(F)c1
InChIInChI=1S/C21H25FN4O3/c1-29-17-5-4-16(18(22)11-17)14-26-10-9-25-21(28)19(26)12-20(27)24-8-6-15-3-2-7-23-13-15/h2-5,7,11,13,19H,6,8-10,12,14H2,1H3,(H,24,27)(H,25,28)
InChIKeyLQBQVJNJVLAZEH-UHFFFAOYSA-N
XLogP1.28
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide
CID 45214685
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)acetamide
CID 56899622
N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95717662
2-[(2R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
CID 25385501
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]acetamide
CID 24791239
N-[2-(3-methoxyphenyl)ethyl]-2-[1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 24791715
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 45172728
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide
CID 45196801
2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide
CID 42098345
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 45186168
2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide
CID 45211424
2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 45192808

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide?
The IUPAC name of 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide (CID 45241040) is 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide.
What is the SMILES notation for 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide?
The canonical SMILES for 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide is COc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2cccnc2)c(F)c1.
What is the InChIKey of 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide?
The InChIKey is LQBQVJNJVLAZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-29-17-5-4-16(18(22)11-17)14-26-10-9-25-21(28)19(26)12-20(27)24-8-6-15-3-2-7-23-13-15/h2-5,7,11,13,19H,6,8-10,12,14H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide?
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide has a molecular weight of 400.45 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide is sourced from PubChem (CID 45241040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).