1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one

C23H26ClFN2O3 — CID 16574374

IUPAC1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCCOc3ccc(Cl)cc3C)CC2)c(F)c1
InChIInChI=1S/C23H26ClFN2O3/c1-16-14-19(24)6-8-22(16)30-13-3-4-23(29)27-11-9-26(10-12-27)21-7-5-18(17(2)28)15-20(21)25/h5-8,14-15H,3-4,9-13H2,1-2H3
InChIKeyHCSLFQLQEQRQKS-UHFFFAOYSA-N
MW432.92 g/mol
LogP4.50
Rot. Bonds7

About 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one

1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one (PubChem CID 16574374) has the molecular formula C23H26ClFN2O3 and a molecular weight of 432.92 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one
PubChem CID16574374
Molecular FormulaC23H26ClFN2O3
Molecular Weight432.92 g/mol
Exact Mass432.16
IUPAC Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCCOc3ccc(Cl)cc3C)CC2)c(F)c1
InChIInChI=1S/C23H26ClFN2O3/c1-16-14-19(24)6-8-22(16)30-13-3-4-23(29)27-11-9-26(10-12-27)21-7-5-18(17(2)28)15-20(21)25/h5-8,14-15H,3-4,9-13H2,1-2H3
InChIKeyHCSLFQLQEQRQKS-UHFFFAOYSA-N
XLogP4.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 2082722
4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
CID 2095510
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 41162819
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione
CID 26959832
3-(4-chloro-2-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 55085396
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55716722
1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 599707
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 18120082
2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 27850757
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 17111731
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride
CID 119837006

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one?
The IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one (CID 16574374) is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one is CC(=O)c1ccc(N2CCN(C(=O)CCCOc3ccc(Cl)cc3C)CC2)c(F)c1.
What is the InChIKey of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one?
The InChIKey is HCSLFQLQEQRQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O3/c1-16-14-19(24)6-8-22(16)30-13-3-4-23(29)27-11-9-26(10-12-27)21-7-5-18(17(2)28)15-20(21)25/h5-8,14-15H,3-4,9-13H2,1-2H3.
What are the key properties of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one?
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one has a molecular weight of 432.92 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one is sourced from PubChem (CID 16574374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).