4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one

C25H31FN2O3 — CID 108536225

IUPAC4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(OCCCC(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C25H31FN2O3/c1-25(2,3)20-9-11-22(12-10-20)31-17-5-8-23(29)27-13-15-28(16-14-27)24(30)19-6-4-7-21(26)18-19/h4,6-7,9-12,18H,5,8,13-17H2,1-3H3
InChIKeyBZEDKMJEJXWJTC-UHFFFAOYSA-N
MW426.53 g/mol
LogP4.27
Rot. Bonds6

About 4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one

4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 108536225) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one
PubChem CID108536225
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(OCCCC(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C25H31FN2O3/c1-25(2,3)20-9-11-22(12-10-20)31-17-5-8-23(29)27-13-15-28(16-14-27)24(30)19-6-4-7-21(26)18-19/h4,6-7,9-12,18H,5,8,13-17H2,1-3H3
InChIKeyBZEDKMJEJXWJTC-UHFFFAOYSA-N
XLogP4.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.27
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

4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546982
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108547017
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-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione
CID 108536229
4-(4-tert-butylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 19173677
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one
CID 55939281
4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one
CID 108569080
1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one
CID 108546968
(3-fluorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638138
4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546973
2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 32522055

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one (CID 108536225) is 4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one is CC(C)(C)c1ccc(OCCCC(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is BZEDKMJEJXWJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-25(2,3)20-9-11-22(12-10-20)31-17-5-8-23(29)27-13-15-28(16-14-27)24(30)19-6-4-7-21(26)18-19/h4,6-7,9-12,18H,5,8,13-17H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one?
4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 426.53 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108536225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).