4-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidenepiperidin-1-yl]-N-[(3E,5E)-3-methyl-6-(trifluoromethyl)octa-3,5,7-trien-2-yl]-4-oxobutanamide

C24H31F3N2O2 — CID 143478606

About 4-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidenepiperidin-1-yl]-N-[(3E,5E)-3-methyl-6-(trifluoromethyl)octa-3,5,7-trien-2-yl]-4-oxobutanamide

4-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidenepiperidin-1-yl]-N-[(3E,5E)-3-methyl-6-(trifluoromethyl)octa-3,5,7-trien-2-yl]-4-oxobutanamide (PubChem CID 143478606) has the molecular formula C24H31F3N2O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidenepiperidin-1-yl]-N-[(3E,5E)-3-methyl-6-(trifluoromethyl)octa-3,5,7-trien-2-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidenepiperidin-1-yl]-N-[(3E,5E)-3-methyl-6-(trifluoromethyl)octa-3,5,7-trien-2-yl]-4-oxobutanamide
• PubChem CID: 143478606
• Molecular Formula: C24H31F3N2O2
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.23
• IUPAC Name: 4-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidenepiperidin-1-yl]-N-[(3E,5E)-3-methyl-6-(trifluoromethyl)octa-3,5,7-trien-2-yl]-4-oxobutanamide
• SMILES: C=C/C(=C\C=C(/C)C(C)NC(=O)CCC(=O)N1CCC(=C)/C(=C\C=C/C)C1)C(F)(F)F
• InChI: InChI=1S/C24H31F3N2O2/c1-6-8-9-20-16-29(15-14-18(20)4)23(31)13-12-22(30)28-19(5)17(3)10-11-21(7-2)24(25,26)27/h6-11,19H,2,4,12-16H2,1,3,5H3,(H,28,30)/b8-6-,17-10+,20-9-,21-11+
• InChIKey: QBFOGZDPAVFJBM-ZZYCYKOSSA-N
• XLogP: 5.18
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidenepiperidin-1-yl]-N-[(3E,5E)-3-methyl-6-(trifluoromethyl)octa-3,5,7-trien-2-yl]-4-oxobutanamide?

The IUPAC name of 4-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidenepiperidin-1-yl]-N-[(3E,5E)-3-methyl-6-(trifluoromethyl)octa-3,5,7-trien-2-yl]-4-oxobutanamide (CID 143478606) is 4-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidenepiperidin-1-yl]-N-[(3E,5E)-3-methyl-6-(trifluoromethyl)octa-3,5,7-trien-2-yl]-4-oxobutanamide.

What is the SMILES notation for 4-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidenepiperidin-1-yl]-N-[(3E,5E)-3-methyl-6-(trifluoromethyl)octa-3,5,7-trien-2-yl]-4-oxobutanamide?

The canonical SMILES for 4-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidenepiperidin-1-yl]-N-[(3E,5E)-3-methyl-6-(trifluoromethyl)octa-3,5,7-trien-2-yl]-4-oxobutanamide is C=C/C(=C\C=C(/C)C(C)NC(=O)CCC(=O)N1CCC(=C)/C(=C\C=C/C)C1)C(F)(F)F.

What is the InChIKey of 4-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidenepiperidin-1-yl]-N-[(3E,5E)-3-methyl-6-(trifluoromethyl)octa-3,5,7-trien-2-yl]-4-oxobutanamide?

The InChIKey is QBFOGZDPAVFJBM-ZZYCYKOSSA-N. The full InChI is InChI=1S/C24H31F3N2O2/c1-6-8-9-20-16-29(15-14-18(20)4)23(31)13-12-22(30)28-19(5)17(3)10-11-21(7-2)24(25,26)27/h6-11,19H,2,4,12-16H2,1,3,5H3,(H,28,30)/b8-6-,17-10+,20-9-,21-11+.

What are the key properties of 4-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidenepiperidin-1-yl]-N-[(3E,5E)-3-methyl-6-(trifluoromethyl)octa-3,5,7-trien-2-yl]-4-oxobutanamide?

4-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidenepiperidin-1-yl]-N-[(3E,5E)-3-methyl-6-(trifluoromethyl)octa-3,5,7-trien-2-yl]-4-oxobutanamide has a molecular weight of 436.52 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3E)-3-[(Z)-but-2-enylidene]-4-methylidenepiperidin-1-yl]-N-[(3E,5E)-3-methyl-6-(trifluoromethyl)octa-3,5,7-trien-2-yl]-4-oxobutanamide is sourced from PubChem (CID 143478606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).