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

C29H24F3N3O2 — CID 87598148

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

(2E,4Z)-5-[4-(2-aminoethoxy)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 87598148) has the molecular formula C29H24F3N3O2 and a molecular weight of 503.52 g/mol. Its IUPAC name is (2E,4Z)-5-[4-(2-aminoethoxy)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4Z)-5-[4-(2-aminoethoxy)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• PubChem CID: 87598148
• Molecular Formula: C29H24F3N3O2
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.18
• IUPAC Name: (2E,4Z)-5-[4-(2-aminoethoxy)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• SMILES: NCCOc1ccc(/C(=C\C=C\C(=O)Nc2cccc3cnccc23)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C29H24F3N3O2/c30-29(31,32)23-11-7-20(8-12-23)25(21-9-13-24(14-10-21)37-18-16-33)4-2-6-28(36)35-27-5-1-3-22-19-34-17-15-26(22)27/h1-15,17,19H,16,18,33H2,(H,35,36)/b6-2+,25-4-
• InChIKey: MIHKVGHAHBAKCN-ANPLUSDQSA-N
• XLogP: 6.22
• TPSA: 77.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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,4Z)-5-[4-(2-aminoethoxy)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The IUPAC name of (2E,4Z)-5-[4-(2-aminoethoxy)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 87598148) is (2E,4Z)-5-[4-(2-aminoethoxy)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

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

The canonical SMILES for (2E,4Z)-5-[4-(2-aminoethoxy)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is NCCOc1ccc(/C(=C\C=C\C(=O)Nc2cccc3cnccc23)c2ccc(C(F)(F)F)cc2)cc1.

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

The InChIKey is MIHKVGHAHBAKCN-ANPLUSDQSA-N. The full InChI is InChI=1S/C29H24F3N3O2/c30-29(31,32)23-11-7-20(8-12-23)25(21-9-13-24(14-10-21)37-18-16-33)4-2-6-28(36)35-27-5-1-3-22-19-34-17-15-26(22)27/h1-15,17,19H,16,18,33H2,(H,35,36)/b6-2+,25-4-.

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

(2E,4Z)-5-[4-(2-aminoethoxy)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 503.52 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z)-5-[4-(2-aminoethoxy)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 87598148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).