N-(3-formyl-4-pyridinyl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C25H16F6N2O2 — CID 91310683

About N-(3-formyl-4-pyridinyl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

N-(3-formyl-4-pyridinyl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 91310683) has the molecular formula C25H16F6N2O2 and a molecular weight of 490.40 g/mol. Its IUPAC name is N-(3-formyl-4-pyridinyl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: N-(3-formyl-4-pyridinyl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• PubChem CID: 91310683
• Molecular Formula: C25H16F6N2O2
• Molecular Weight: 490.40 g/mol
• Exact Mass: 490.11
• IUPAC Name: N-(3-formyl-4-pyridinyl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• SMILES: O=Cc1cnccc1NC(=O)C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H16F6N2O2/c26-24(27,28)19-8-4-16(5-9-19)21(17-6-10-20(11-7-17)25(29,30)31)2-1-3-23(35)33-22-12-13-32-14-18(22)15-34/h1-15H,(H,32,33,35)
• InChIKey: SUYVTENLVJNZPV-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.40
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 N-(3-formyl-4-pyridinyl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The IUPAC name of N-(3-formyl-4-pyridinyl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 91310683) is N-(3-formyl-4-pyridinyl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

What is the SMILES notation for N-(3-formyl-4-pyridinyl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The canonical SMILES for N-(3-formyl-4-pyridinyl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is O=Cc1cnccc1NC(=O)C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-(3-formyl-4-pyridinyl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The InChIKey is SUYVTENLVJNZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F6N2O2/c26-24(27,28)19-8-4-16(5-9-19)21(17-6-10-20(11-7-17)25(29,30)31)2-1-3-23(35)33-22-12-13-32-14-18(22)15-34/h1-15H,(H,32,33,35).

What are the key properties of N-(3-formyl-4-pyridinyl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

N-(3-formyl-4-pyridinyl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 490.40 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-formyl-4-pyridinyl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 91310683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).