1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one

C21H21Cl2FN2O3 — CID 55939281

IUPAC1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one
SMILESO=C(CCCOc1cccc(F)c1)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C21H21Cl2FN2O3/c22-16-11-15(12-17(23)13-16)21(28)26-8-6-25(7-9-26)20(27)5-2-10-29-19-4-1-3-18(24)14-19/h1,3-4,11-14H,2,5-10H2
InChIKeyLOANQUJRXRRXMJ-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.28
Rot. Bonds6

About 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one

1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one (PubChem CID 55939281) has the molecular formula C21H21Cl2FN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one
PubChem CID55939281
Molecular FormulaC21H21Cl2FN2O3
Molecular Weight439.31 g/mol
Exact Mass438.09
IUPAC Name1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one
SMILESO=C(CCCOc1cccc(F)c1)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C21H21Cl2FN2O3/c22-16-11-15(12-17(23)13-16)21(28)26-8-6-25(7-9-26)20(27)5-2-10-29-19-4-1-3-18(24)14-19/h1,3-4,11-14H,2,5-10H2
InChIKeyLOANQUJRXRRXMJ-UHFFFAOYSA-N
XLogP4.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 78845795
4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 55941073
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108547017
4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one
CID 108536225
4-(3-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119563084
3-(3-fluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 60739345
1-(4-benzoylpiperazin-1-yl)-2-(3-fluorophenoxy)ethanone
CID 8501561
1-(4-benzoylpiperazin-1-yl)-4-(3-bromophenoxy)butan-1-one
CID 112792150
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 55556424
3-amino-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119279427
2-(3-fluorophenoxy)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 110818418
3-fluoro-1-[4-(3-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 119257990

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one?
The IUPAC name of 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one (CID 55939281) is 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one?
The canonical SMILES for 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one is O=C(CCCOc1cccc(F)c1)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one?
The InChIKey is LOANQUJRXRRXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN2O3/c22-16-11-15(12-17(23)13-16)21(28)26-8-6-25(7-9-26)20(27)5-2-10-29-19-4-1-3-18(24)14-19/h1,3-4,11-14H,2,5-10H2.
What are the key properties of 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one?
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one has a molecular weight of 439.31 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one is sourced from PubChem (CID 55939281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).