(E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one

C23H25FN2O2 — CID 110617877

IUPAC(E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one
SMILESC/C(=C\C(=O)N1CCN(C(=O)CCc2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C23H25FN2O2/c1-18(20-5-3-2-4-6-20)17-23(28)26-15-13-25(14-16-26)22(27)12-9-19-7-10-21(24)11-8-19/h2-8,10-11,17H,9,12-16H2,1H3/b18-17+
InChIKeyACSSNZMNOBCVBV-ISLYRVAYSA-N
MW380.46 g/mol
LogP3.53
Rot. Bonds5

About (E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one

(E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one (PubChem CID 110617877) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is (E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one
PubChem CID110617877
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name(E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one
SMILESC/C(=C\C(=O)N1CCN(C(=O)CCc2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C23H25FN2O2/c1-18(20-5-3-2-4-6-20)17-23(28)26-15-13-25(14-16-26)22(27)12-9-19-7-10-21(24)11-8-19/h2-8,10-11,17H,9,12-16H2,1H3/b18-17+
InChIKeyACSSNZMNOBCVBV-ISLYRVAYSA-N
XLogP3.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364923
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 32523207
1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 32761996
(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one
CID 110297075
4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide
CID 110811792
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 33138783
(E)-1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-phenylbut-2-en-1-one
CID 110617854
1-[3-(4-fluorophenyl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123576
3-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798237
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078
1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797362

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one?
The IUPAC name of (E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one (CID 110617877) is (E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one?
The canonical SMILES for (E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one is C/C(=C\C(=O)N1CCN(C(=O)CCc2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of (E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one?
The InChIKey is ACSSNZMNOBCVBV-ISLYRVAYSA-N. The full InChI is InChI=1S/C23H25FN2O2/c1-18(20-5-3-2-4-6-20)17-23(28)26-15-13-25(14-16-26)22(27)12-9-19-7-10-21(24)11-8-19/h2-8,10-11,17H,9,12-16H2,1H3/b18-17+.
What are the key properties of (E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one?
(E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one has a molecular weight of 380.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one is sourced from PubChem (CID 110617877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).