2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone

C23H28ClFN2O2 — CID 141144831

IUPAC2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCC[C@H]1CN(C(=O)COc2ccc(Cl)cc2)[C@H](CC)CN1Cc1ccc(F)cc1
InChIInChI=1S/C23H28ClFN2O2/c1-3-20-15-27(23(28)16-29-22-11-7-18(24)8-12-22)21(4-2)14-26(20)13-17-5-9-19(25)10-6-17/h5-12,20-21H,3-4,13-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyDYXKPOUKJAEJMR-LEWJYISDSA-N
MW418.94 g/mol
LogP4.76
Rot. Bonds7

About 2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 141144831) has the molecular formula C23H28ClFN2O2 and a molecular weight of 418.94 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID141144831
Molecular FormulaC23H28ClFN2O2
Molecular Weight418.94 g/mol
Exact Mass418.18
IUPAC Name2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCC[C@H]1CN(C(=O)COc2ccc(Cl)cc2)[C@H](CC)CN1Cc1ccc(F)cc1
InChIInChI=1S/C23H28ClFN2O2/c1-3-20-15-27(23(28)16-29-22-11-7-18(24)8-12-22)21(4-2)14-26(20)13-17-5-9-19(25)10-6-17/h5-12,20-21H,3-4,13-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyDYXKPOUKJAEJMR-LEWJYISDSA-N
XLogP4.76
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]ethanone
CID 22263662
2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone
CID 22264908
2-[4-(4-chlorobenzoyl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264771
2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxybutyl)-2-methylpiperazin-1-yl]ethanone
CID 22264958
2-(4-chlorophenoxy)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 57041886
2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 22264995
1-[(3R)-3-butyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 54269547
1-[(2S)-2-butyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 57123213
1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 95782147
1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 95782146
[5-chloro-2-[2-[(5S)-2-ethyl-4-[(4-fluorophenyl)methyl]-5-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 87963905
[4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate
CID 22264221

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone (CID 141144831) is 2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone is CC[C@H]1CN(C(=O)COc2ccc(Cl)cc2)[C@H](CC)CN1Cc1ccc(F)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is DYXKPOUKJAEJMR-LEWJYISDSA-N. The full InChI is InChI=1S/C23H28ClFN2O2/c1-3-20-15-27(23(28)16-29-22-11-7-18(24)8-12-22)21(4-2)14-26(20)13-17-5-9-19(25)10-6-17/h5-12,20-21H,3-4,13-16H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of 2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 418.94 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 141144831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).