5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C29H24F3N3O2 — CID 90827875

About 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 90827875) has the molecular formula C29H24F3N3O2 and a molecular weight of 503.52 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• PubChem CID: 90827875
• Molecular Formula: C29H24F3N3O2
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.18
• IUPAC Name: 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• SMILES: CN(C)c1ccc(C(=CC=CC(=O)Nc2cccc3c(=O)[nH]ccc23)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C29H24F3N3O2/c1-35(2)22-15-11-20(12-16-22)23(19-9-13-21(14-10-19)29(30,31)32)5-4-8-27(36)34-26-7-3-6-25-24(26)17-18-33-28(25)37/h3-18H,1-2H3,(H,33,37)(H,34,36)
• InChIKey: RLHUMDVXAYWGBW-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The IUPAC name of 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 90827875) is 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The canonical SMILES for 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is CN(C)c1ccc(C(=CC=CC(=O)Nc2cccc3c(=O)[nH]ccc23)c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The InChIKey is RLHUMDVXAYWGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O2/c1-35(2)22-15-11-20(12-16-22)23(19-9-13-21(14-10-19)29(30,31)32)5-4-8-27(36)34-26-7-3-6-25-24(26)17-18-33-28(25)37/h3-18H,1-2H3,(H,33,37)(H,34,36).

What are the key properties of 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 503.52 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 90827875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).