(2E,4E)-N-isoquinolin-5-yl-5-(5-methylfuran-2-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C26H19F3N2O2 — CID 87598371

About (2E,4E)-N-isoquinolin-5-yl-5-(5-methylfuran-2-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

(2E,4E)-N-isoquinolin-5-yl-5-(5-methylfuran-2-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 87598371) has the molecular formula C26H19F3N2O2 and a molecular weight of 448.44 g/mol. Its IUPAC name is (2E,4E)-N-isoquinolin-5-yl-5-(5-methylfuran-2-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4E)-N-isoquinolin-5-yl-5-(5-methylfuran-2-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• PubChem CID: 87598371
• Molecular Formula: C26H19F3N2O2
• Molecular Weight: 448.44 g/mol
• Exact Mass: 448.14
• IUPAC Name: (2E,4E)-N-isoquinolin-5-yl-5-(5-methylfuran-2-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• SMILES: Cc1ccc(/C(=C/C=C/C(=O)Nc2cccc3cnccc23)c2ccc(C(F)(F)F)cc2)o1
• InChI: InChI=1S/C26H19F3N2O2/c1-17-8-13-24(33-17)22(18-9-11-20(12-10-18)26(27,28)29)5-3-7-25(32)31-23-6-2-4-19-16-30-15-14-21(19)23/h2-16H,1H3,(H,31,32)/b7-3+,22-5+
• InChIKey: ABKAONFAUGEXHB-RHPBKRJJSA-N
• XLogP: 6.78
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.44
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-isoquinolin-5-yl-5-(5-methylfuran-2-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The IUPAC name of (2E,4E)-N-isoquinolin-5-yl-5-(5-methylfuran-2-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 87598371) is (2E,4E)-N-isoquinolin-5-yl-5-(5-methylfuran-2-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

What is the SMILES notation for (2E,4E)-N-isoquinolin-5-yl-5-(5-methylfuran-2-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The canonical SMILES for (2E,4E)-N-isoquinolin-5-yl-5-(5-methylfuran-2-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is Cc1ccc(/C(=C/C=C/C(=O)Nc2cccc3cnccc23)c2ccc(C(F)(F)F)cc2)o1.

What is the InChIKey of (2E,4E)-N-isoquinolin-5-yl-5-(5-methylfuran-2-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The InChIKey is ABKAONFAUGEXHB-RHPBKRJJSA-N. The full InChI is InChI=1S/C26H19F3N2O2/c1-17-8-13-24(33-17)22(18-9-11-20(12-10-18)26(27,28)29)5-3-7-25(32)31-23-6-2-4-19-16-30-15-14-21(19)23/h2-16H,1H3,(H,31,32)/b7-3+,22-5+.

What are the key properties of (2E,4E)-N-isoquinolin-5-yl-5-(5-methylfuran-2-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

(2E,4E)-N-isoquinolin-5-yl-5-(5-methylfuran-2-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 448.44 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-isoquinolin-5-yl-5-(5-methylfuran-2-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 87598371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).