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

C27H20F3N3O — CID 87600173

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

(2E,4E)-5-(4-aminophenyl)-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 87600173) has the molecular formula C27H20F3N3O and a molecular weight of 459.47 g/mol. Its IUPAC name is (2E,4E)-5-(4-aminophenyl)-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4E)-5-(4-aminophenyl)-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• PubChem CID: 87600173
• Molecular Formula: C27H20F3N3O
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.16
• IUPAC Name: (2E,4E)-5-(4-aminophenyl)-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• SMILES: Nc1ccc(/C(=C/C=C/C(=O)Nc2cccc3cnccc23)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C27H20F3N3O/c28-27(29,30)21-11-7-18(8-12-21)23(19-9-13-22(31)14-10-19)4-2-6-26(34)33-25-5-1-3-20-17-32-16-15-24(20)25/h1-17H,31H2,(H,33,34)/b6-2+,23-4+
• InChIKey: LVDKYDJJDVUYBU-PLELZFFYSA-N
• XLogP: 6.46
• TPSA: 68.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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)-5-(4-aminophenyl)-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The IUPAC name of (2E,4E)-5-(4-aminophenyl)-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 87600173) is (2E,4E)-5-(4-aminophenyl)-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

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

The canonical SMILES for (2E,4E)-5-(4-aminophenyl)-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is Nc1ccc(/C(=C/C=C/C(=O)Nc2cccc3cnccc23)c2ccc(C(F)(F)F)cc2)cc1.

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

The InChIKey is LVDKYDJJDVUYBU-PLELZFFYSA-N. The full InChI is InChI=1S/C27H20F3N3O/c28-27(29,30)21-11-7-18(8-12-21)23(19-9-13-22(31)14-10-19)4-2-6-26(34)33-25-5-1-3-20-17-32-16-15-24(20)25/h1-17H,31H2,(H,33,34)/b6-2+,23-4+.

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

(2E,4E)-5-(4-aminophenyl)-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 459.47 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-5-(4-aminophenyl)-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 87600173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).