2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone

C22H26ClFN2O3 — CID 22264908

IUPAC2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone
SMILESCC(O)C1CN(C(=O)COc2ccc(Cl)cc2)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C22H26ClFN2O3/c1-15-11-25(12-17-3-7-19(24)8-4-17)21(16(2)27)13-26(15)22(28)14-29-20-9-5-18(23)6-10-20/h3-10,15-16,21,27H,11-14H2,1-2H3
InChIKeyPAZKLODKSQAXRF-UHFFFAOYSA-N
MW420.91 g/mol
LogP3.34
Rot. Bonds6

About 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone (PubChem CID 22264908) has the molecular formula C22H26ClFN2O3 and a molecular weight of 420.91 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone
PubChem CID22264908
Molecular FormulaC22H26ClFN2O3
Molecular Weight420.91 g/mol
Exact Mass420.16
IUPAC Name2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone
SMILESCC(O)C1CN(C(=O)COc2ccc(Cl)cc2)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C22H26ClFN2O3/c1-15-11-25(12-17-3-7-19(24)8-4-17)21(16(2)27)13-26(15)22(28)14-29-20-9-5-18(23)6-10-20/h3-10,15-16,21,27H,11-14H2,1-2H3
InChIKeyPAZKLODKSQAXRF-UHFFFAOYSA-N
XLogP3.34
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxybutyl)-2-methylpiperazin-1-yl]ethanone
CID 22264958
2-[4-(4-chlorobenzoyl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264771
2-(4-chlorophenoxy)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 57041886
2-(3,5-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264363
2-(4-acetylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297277
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
2-(4-chloro-3-methylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297503
2-(4-chloro-3-methylphenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54217250
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-heptoxyphenoxy)ethanone
CID 69295616
2-(3,4-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297019
2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69299224

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone (CID 22264908) is 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone is CC(O)C1CN(C(=O)COc2ccc(Cl)cc2)C(C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone?
The InChIKey is PAZKLODKSQAXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O3/c1-15-11-25(12-17-3-7-19(24)8-4-17)21(16(2)27)13-26(15)22(28)14-29-20-9-5-18(23)6-10-20/h3-10,15-16,21,27H,11-14H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone has a molecular weight of 420.91 g/mol, XLogP of 3.34, 6 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]-5-(1-hydroxyethyl)-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 22264908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).