(E)-1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-methylpent-2-en-1-one

C21H30FN3O — CID 23723531

IUPAC(E)-1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-methylpent-2-en-1-one
SMILESCC(C)/C=C/C(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1
InChIInChI=1S/C21H30FN3O/c1-17(2)9-10-21(26)25-11-5-6-18(16-25)23-12-14-24(15-13-23)20-8-4-3-7-19(20)22/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3/b10-9+
InChIKeyYMCGTUUIRCFIIG-MDZDMXLPSA-N
MW359.49 g/mol
LogP3.15
Rot. Bonds4

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

(E)-1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-methylpent-2-en-1-one (PubChem CID 23723531) has the molecular formula C21H30FN3O and a molecular weight of 359.49 g/mol. Its IUPAC name is (E)-1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-methylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-methylpent-2-en-1-one
PubChem CID23723531
Molecular FormulaC21H30FN3O
Molecular Weight359.49 g/mol
Exact Mass359.24
IUPAC Name(E)-1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-methylpent-2-en-1-one
SMILESCC(C)/C=C/C(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1
InChIInChI=1S/C21H30FN3O/c1-17(2)9-10-21(26)25-11-5-6-18(16-25)23-12-14-24(15-13-23)20-8-4-3-7-19(20)22/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3/b10-9+
InChIKeyYMCGTUUIRCFIIG-MDZDMXLPSA-N
XLogP3.15
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-methylpent-2-en-1-one?
The IUPAC name of (E)-1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-methylpent-2-en-1-one (CID 23723531) is (E)-1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-methylpent-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-methylpent-2-en-1-one?
The canonical SMILES for (E)-1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-methylpent-2-en-1-one is CC(C)/C=C/C(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1.
What is the InChIKey of (E)-1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-methylpent-2-en-1-one?
The InChIKey is YMCGTUUIRCFIIG-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H30FN3O/c1-17(2)9-10-21(26)25-11-5-6-18(16-25)23-12-14-24(15-13-23)20-8-4-3-7-19(20)22/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3/b10-9+.
What are the key properties of (E)-1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-methylpent-2-en-1-one?
(E)-1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-methylpent-2-en-1-one has a molecular weight of 359.49 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-methylpent-2-en-1-one is sourced from PubChem (CID 23723531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).