1-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-2-cyclopentylethanone

C19H24ClFN2O3 — CID 55566496

IUPAC1-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-2-cyclopentylethanone
SMILESO=C(COc1ccc(F)c(Cl)c1)N1CCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C19H24ClFN2O3/c20-16-12-15(5-6-17(16)21)26-13-19(25)23-9-7-22(8-10-23)18(24)11-14-3-1-2-4-14/h5-6,12,14H,1-4,7-11,13H2
InChIKeyIYNWZODSZYBNQG-UHFFFAOYSA-N
MW382.86 g/mol
LogP3.11
Rot. Bonds5

About 1-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-2-cyclopentylethanone

1-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-2-cyclopentylethanone (PubChem CID 55566496) has the molecular formula C19H24ClFN2O3 and a molecular weight of 382.86 g/mol. Its IUPAC name is 1-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-2-cyclopentylethanone
PubChem CID55566496
Molecular FormulaC19H24ClFN2O3
Molecular Weight382.86 g/mol
Exact Mass382.15
IUPAC Name1-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-2-cyclopentylethanone
SMILESO=C(COc1ccc(F)c(Cl)c1)N1CCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C19H24ClFN2O3/c20-16-12-15(5-6-17(16)21)26-13-19(25)23-9-7-22(8-10-23)18(24)11-14-3-1-2-4-14/h5-6,12,14H,1-4,7-11,13H2
InChIKeyIYNWZODSZYBNQG-UHFFFAOYSA-N
XLogP3.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-2-cyclopentylethanone (CID 55566496) is 1-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-2-cyclopentylethanone is O=C(COc1ccc(F)c(Cl)c1)N1CCN(C(=O)CC2CCCC2)CC1.
What is the InChIKey of 1-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-2-cyclopentylethanone?
The InChIKey is IYNWZODSZYBNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN2O3/c20-16-12-15(5-6-17(16)21)26-13-19(25)23-9-7-22(8-10-23)18(24)11-14-3-1-2-4-14/h5-6,12,14H,1-4,7-11,13H2.
What are the key properties of 1-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-2-cyclopentylethanone?
1-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-2-cyclopentylethanone has a molecular weight of 382.86 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]piperazin-1-yl]-2-cyclopentylethanone is sourced from PubChem (CID 55566496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).