1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one

C21H22ClFN2O3 — CID 78845795

IUPAC1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one
SMILESO=C(CCCOc1ccc(F)cc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H22ClFN2O3/c22-17-4-1-3-16(15-17)21(27)25-12-10-24(11-13-25)20(26)5-2-14-28-19-8-6-18(23)7-9-19/h1,3-4,6-9,15H,2,5,10-14H2
InChIKeyDOOCRLPEEHMJFN-UHFFFAOYSA-N
MW404.87 g/mol
LogP3.62
Rot. Bonds6

About 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one

1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one (PubChem CID 78845795) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one
PubChem CID78845795
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one
SMILESO=C(CCCOc1ccc(F)cc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H22ClFN2O3/c22-17-4-1-3-16(15-17)21(27)25-12-10-24(11-13-25)20(26)5-2-14-28-19-8-6-18(23)7-9-19/h1,3-4,6-9,15H,2,5,10-14H2
InChIKeyDOOCRLPEEHMJFN-UHFFFAOYSA-N
XLogP3.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 53.62
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-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one
CID 55939281
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 33138783
4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one
CID 108536225
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 108545192
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108547017
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119703804
4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 55941073
(3-chlorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638153
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119747837
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 171154720
4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 78898723
4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546982

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one?
The IUPAC name of 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one (CID 78845795) is 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one?
The canonical SMILES for 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one is O=C(CCCOc1ccc(F)cc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one?
The InChIKey is DOOCRLPEEHMJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c22-17-4-1-3-16(15-17)21(27)25-12-10-24(11-13-25)20(26)5-2-14-28-19-8-6-18(23)7-9-19/h1,3-4,6-9,15H,2,5,10-14H2.
What are the key properties of 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one?
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one has a molecular weight of 404.87 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one is sourced from PubChem (CID 78845795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).