3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one

C20H27ClFN3O2 — CID 45201011

IUPAC3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one
SMILESO=C1NCCN(Cc2ccc(Cl)c(F)c2)C1CC(=O)N1CCCCCCC1
InChIInChI=1S/C20H27ClFN3O2/c21-16-7-6-15(12-17(16)22)14-25-11-8-23-20(27)18(25)13-19(26)24-9-4-2-1-3-5-10-24/h6-7,12,18H,1-5,8-11,13-14H2,(H,23,27)
InChIKeyGYIFPMTXALIACC-UHFFFAOYSA-N
MW395.91 g/mol
LogP2.96
Rot. Bonds4

About 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one

3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one (PubChem CID 45201011) has the molecular formula C20H27ClFN3O2 and a molecular weight of 395.91 g/mol. Its IUPAC name is 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one
PubChem CID45201011
Molecular FormulaC20H27ClFN3O2
Molecular Weight395.91 g/mol
Exact Mass395.18
IUPAC Name3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one
SMILESO=C1NCCN(Cc2ccc(Cl)c(F)c2)C1CC(=O)N1CCCCCCC1
InChIInChI=1S/C20H27ClFN3O2/c21-16-7-6-15(12-17(16)22)14-25-11-8-23-20(27)18(25)13-19(26)24-9-4-2-1-3-5-10-24/h6-7,12,18H,1-5,8-11,13-14H2,(H,23,27)
InChIKeyGYIFPMTXALIACC-UHFFFAOYSA-N
XLogP2.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(3-fluorophenyl)methyl]piperazin-2-one
CID 45243475
3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one
CID 46984429
(3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one
CID 25377635
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide
CID 42594440
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-bis(2-hydroxyethyl)acetamide
CID 95719798
N-(2-amino-2-oxoethyl)-2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95727167
4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 56911735
(3S)-4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95726510
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 45179991
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 45235568
(3S)-4-[(4-methoxy-3-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95711036
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 45171713

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one?
The IUPAC name of 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one (CID 45201011) is 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one.
What is the SMILES notation for 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one?
The canonical SMILES for 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one is O=C1NCCN(Cc2ccc(Cl)c(F)c2)C1CC(=O)N1CCCCCCC1.
What is the InChIKey of 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one?
The InChIKey is GYIFPMTXALIACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN3O2/c21-16-7-6-15(12-17(16)22)14-25-11-8-23-20(27)18(25)13-19(26)24-9-4-2-1-3-5-10-24/h6-7,12,18H,1-5,8-11,13-14H2,(H,23,27).
What are the key properties of 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one?
3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one has a molecular weight of 395.91 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one is sourced from PubChem (CID 45201011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).