5-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one

C22H25FN2O — CID 69248140

IUPAC5-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one
SMILESO=C(C=Cc1ccc(F)cc1)CCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25FN2O/c23-21-9-6-19(7-10-21)8-11-22(26)12-13-24-14-16-25(17-15-24)18-20-4-2-1-3-5-20/h1-11H,12-18H2
InChIKeyDUCMRWJIDWWQJX-UHFFFAOYSA-N
MW352.45 g/mol
LogP3.62
Rot. Bonds7

About 5-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one

5-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one (PubChem CID 69248140) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one
PubChem CID69248140
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name5-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one
SMILESO=C(C=Cc1ccc(F)cc1)CCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25FN2O/c23-21-9-6-19(7-10-21)8-11-22(26)12-13-24-14-16-25(17-15-24)18-20-4-2-1-3-5-20/h1-11H,12-18H2
InChIKeyDUCMRWJIDWWQJX-UHFFFAOYSA-N
XLogP3.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-benzylpiperidin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one
CID 69246489
(E)-1-(4-fluorophenyl)-5-piperidin-1-ylpent-1-en-3-one
CID 59444030
(E)-5-[4-[(E)-3-oxo-5-phenylpent-4-enyl]piperazin-1-yl]-1-phenylpent-1-en-3-one;hydrochloride
CID 6518597
(E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide
CID 60616105
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
(E)-5-(4-benzylpiperidin-1-yl)-1-(4-methylphenyl)pent-1-en-3-one
CID 59803282
5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one
CID 69247813
3-(4-benzylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982250
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid
CID 70573507
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
1-[(E)-4-(4-fluorophenyl)but-3-enyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 138460328

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one (CID 69248140) is 5-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one is O=C(C=Cc1ccc(F)cc1)CCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one?
The InChIKey is DUCMRWJIDWWQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O/c23-21-9-6-19(7-10-21)8-11-22(26)12-13-24-14-16-25(17-15-24)18-20-4-2-1-3-5-20/h1-11H,12-18H2.
What are the key properties of 5-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one?
5-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one has a molecular weight of 352.45 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one is sourced from PubChem (CID 69248140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).