2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride

C21H26Cl3FN2O3 — CID 22264995

IUPAC2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc(F)cc2)C(CCO)C1
InChIInChI=1S/C21H24ClFN2O3.2ClH/c22-17-3-7-20(8-4-17)28-15-21(27)25-11-10-24(19(14-25)9-12-26)13-16-1-5-18(23)6-2-16;;/h1-8,19,26H,9-15H2;2*1H
InChIKeyHEWYPCHMJPNQFF-UHFFFAOYSA-N
MW479.81 g/mol
LogP3.80
Rot. Bonds7

About 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride

2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 22264995) has the molecular formula C21H26Cl3FN2O3 and a molecular weight of 479.81 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
PubChem CID22264995
Molecular FormulaC21H26Cl3FN2O3
Molecular Weight479.81 g/mol
Exact Mass478.10
IUPAC Name2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc(F)cc2)C(CCO)C1
InChIInChI=1S/C21H24ClFN2O3.2ClH/c22-17-3-7-20(8-4-17)28-15-21(27)25-11-10-24(19(14-25)9-12-26)13-16-1-5-18(23)6-2-16;;/h1-8,19,26H,9-15H2;2*1H
InChIKeyHEWYPCHMJPNQFF-UHFFFAOYSA-N
XLogP3.80
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.81
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride with MolForge

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Related Compounds

1-[(3R)-3-butyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 54269547
[4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate
CID 22264221
2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]ethanone
CID 22263662
2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 141144831
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 95894255
[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 95872393
2-(4-chlorophenoxy)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]ethanone
CID 146045286
2-[(2S)-1-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51635847
[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 95861011
2-(4-fluorophenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62371982
1-(3,4-dimethylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 110707653
2-(4-chlorophenoxy)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 57041886

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride (CID 22264995) is 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride is Cl.Cl.O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc(F)cc2)C(CCO)C1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is HEWYPCHMJPNQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3.2ClH/c22-17-3-7-20(8-4-17)28-15-21(27)25-11-10-24(19(14-25)9-12-26)13-16-1-5-18(23)6-2-16;;/h1-8,19,26H,9-15H2;2*1H.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride?
2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 479.81 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 22264995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).