[4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate

C28H27Cl2FN2O5 — CID 22264221

IUPAC[4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate
SMILESO=C(COc1ccc(Cl)cc1)OCC1CN(C(=O)COc2ccc(Cl)cc2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C28H27Cl2FN2O5/c29-21-3-9-25(10-4-21)36-18-27(34)33-14-13-32(15-20-1-7-23(31)8-2-20)24(16-33)17-38-28(35)19-37-26-11-5-22(30)6-12-26/h1-12,24H,13-19H2
InChIKeyLJAKDJMBDQUTLU-UHFFFAOYSA-N
MW561.44 g/mol
LogP4.85
Rot. Bonds10

About [4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate

[4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate (PubChem CID 22264221) has the molecular formula C28H27Cl2FN2O5 and a molecular weight of 561.44 g/mol. Its IUPAC name is [4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate
PubChem CID22264221
Molecular FormulaC28H27Cl2FN2O5
Molecular Weight561.44 g/mol
Exact Mass560.13
IUPAC Name[4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate
SMILESO=C(COc1ccc(Cl)cc1)OCC1CN(C(=O)COc2ccc(Cl)cc2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C28H27Cl2FN2O5/c29-21-3-9-25(10-4-21)36-18-27(34)33-14-13-32(15-20-1-7-23(31)8-2-20)24(16-33)17-38-28(35)19-37-26-11-5-22(30)6-12-26/h1-12,24H,13-19H2
InChIKeyLJAKDJMBDQUTLU-UHFFFAOYSA-N
XLogP4.85
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate with MolForge

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Related Compounds

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
2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 141144831
2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]ethanone
CID 22263662
3-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91810146
2-(4-chlorophenoxy)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]ethanone
CID 146045286
2-(4-chlorophenoxy)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 57041886
2-(4-chlorophenoxy)-1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]ethanone
CID 55863602
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-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 5017264
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
CID 119934376

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate?
The IUPAC name of [4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate (CID 22264221) is [4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate?
The canonical SMILES for [4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate is O=C(COc1ccc(Cl)cc1)OCC1CN(C(=O)COc2ccc(Cl)cc2)CCN1Cc1ccc(F)cc1.
What is the InChIKey of [4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate?
The InChIKey is LJAKDJMBDQUTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2FN2O5/c29-21-3-9-25(10-4-21)36-18-27(34)33-14-13-32(15-20-1-7-23(31)8-2-20)24(16-33)17-38-28(35)19-37-26-11-5-22(30)6-12-26/h1-12,24H,13-19H2.
What are the key properties of [4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate?
[4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate has a molecular weight of 561.44 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 22264221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).