2-(5-tert-butylocta-1,3,5-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide

C25H30F2N2O2 — CID 91269981

About 2-(5-tert-butylocta-1,3,5-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide

2-(5-tert-butylocta-1,3,5-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 91269981) has the molecular formula C25H30F2N2O2 and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-(5-tert-butylocta-1,3,5-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(5-tert-butylocta-1,3,5-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 91269981
• Molecular Formula: C25H30F2N2O2
• Molecular Weight: 428.52 g/mol
• Exact Mass: 428.23
• IUPAC Name: 2-(5-tert-butylocta-1,3,5-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide
• SMILES: C=C(C=CC(=CCC)C(C)(C)C)c1nc(C(=O)NC(C)c2cc(F)c(C)c(F)c2)co1
• InChI: InChI=1S/C25H30F2N2O2/c1-8-9-19(25(5,6)7)11-10-15(2)24-29-22(14-31-24)23(30)28-17(4)18-12-20(26)16(3)21(27)13-18/h9-14,17H,2,8H2,1,3-7H3,(H,28,30)
• InChIKey: AVGGNXFCVMBIAI-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.52
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butylocta-1,3,5-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-(5-tert-butylocta-1,3,5-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide (CID 91269981) is 2-(5-tert-butylocta-1,3,5-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-(5-tert-butylocta-1,3,5-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-(5-tert-butylocta-1,3,5-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide is C=C(C=CC(=CCC)C(C)(C)C)c1nc(C(=O)NC(C)c2cc(F)c(C)c(F)c2)co1.

What is the InChIKey of 2-(5-tert-butylocta-1,3,5-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is AVGGNXFCVMBIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O2/c1-8-9-19(25(5,6)7)11-10-15(2)24-29-22(14-31-24)23(30)28-17(4)18-12-20(26)16(3)21(27)13-18/h9-14,17H,2,8H2,1,3-7H3,(H,28,30).

What are the key properties of 2-(5-tert-butylocta-1,3,5-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide?

2-(5-tert-butylocta-1,3,5-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 428.52 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-tert-butylocta-1,3,5-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 91269981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).