(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-1-one

C18H18F3NO3 — CID 53303202

IUPAC(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C18H18F3NO3/c19-18(20,21)14-5-3-9-22(11-14)17(23)6-2-1-4-13-7-8-15-16(10-13)25-12-24-15/h1-2,4,6-8,10,14H,3,5,9,11-12H2/b4-1+,6-2+
InChIKeyFPSZEQSAPQQKJQ-NKZTZDQQSA-N
MW353.34 g/mol
LogP3.79
Rot. Bonds3

About (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-1-one

(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-1-one (PubChem CID 53303202) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-1-one
PubChem CID53303202
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C18H18F3NO3/c19-18(20,21)14-5-3-9-22(11-14)17(23)6-2-1-4-13-7-8-15-16(10-13)25-12-24-15/h1-2,4,6-8,10,14H,3,5,9,11-12H2/b4-1+,6-2+
InChIKeyFPSZEQSAPQQKJQ-NKZTZDQQSA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-1-one (CID 53303202) is (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-1-one is O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-1-one?
The InChIKey is FPSZEQSAPQQKJQ-NKZTZDQQSA-N. The full InChI is InChI=1S/C18H18F3NO3/c19-18(20,21)14-5-3-9-22(11-14)17(23)6-2-1-4-13-7-8-15-16(10-13)25-12-24-15/h1-2,4,6-8,10,14H,3,5,9,11-12H2/b4-1+,6-2+.
What are the key properties of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-1-one?
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-1-one has a molecular weight of 353.34 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-1-one is sourced from PubChem (CID 53303202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).