2-oxo-N-(6-phenylhexyl)-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole-3-carboxamide

C27H27F3N2O3 — CID 162613230

About 2-oxo-N-(6-phenylhexyl)-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole-3-carboxamide

2-oxo-N-(6-phenylhexyl)-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole-3-carboxamide (PubChem CID 162613230) has the molecular formula C27H27F3N2O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 2-oxo-N-(6-phenylhexyl)-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-oxo-N-(6-phenylhexyl)-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole-3-carboxamide
• PubChem CID: 162613230
• Molecular Formula: C27H27F3N2O3
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.20
• IUPAC Name: 2-oxo-N-(6-phenylhexyl)-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole-3-carboxamide
• SMILES: O=C(NCCCCCCc1ccccc1)n1c(=O)oc2ccc(C3C=CC(C(F)(F)F)=CC3)cc21
• InChI: InChI=1S/C27H27F3N2O3/c28-27(29,30)22-14-11-20(12-15-22)21-13-16-24-23(18-21)32(26(34)35-24)25(33)31-17-7-2-1-4-8-19-9-5-3-6-10-19/h3,5-6,9-11,13-16,18,20H,1-2,4,7-8,12,17H2,(H,31,33)
• InChIKey: UZVXQZGVJBGOHA-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 64.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(6-phenylhexyl)-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole-3-carboxamide?

The IUPAC name of 2-oxo-N-(6-phenylhexyl)-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole-3-carboxamide (CID 162613230) is 2-oxo-N-(6-phenylhexyl)-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole-3-carboxamide.

What is the SMILES notation for 2-oxo-N-(6-phenylhexyl)-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole-3-carboxamide?

The canonical SMILES for 2-oxo-N-(6-phenylhexyl)-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole-3-carboxamide is O=C(NCCCCCCc1ccccc1)n1c(=O)oc2ccc(C3C=CC(C(F)(F)F)=CC3)cc21.

What is the InChIKey of 2-oxo-N-(6-phenylhexyl)-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole-3-carboxamide?

The InChIKey is UZVXQZGVJBGOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O3/c28-27(29,30)22-14-11-20(12-15-22)21-13-16-24-23(18-21)32(26(34)35-24)25(33)31-17-7-2-1-4-8-19-9-5-3-6-10-19/h3,5-6,9-11,13-16,18,20H,1-2,4,7-8,12,17H2,(H,31,33).

What are the key properties of 2-oxo-N-(6-phenylhexyl)-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole-3-carboxamide?

2-oxo-N-(6-phenylhexyl)-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole-3-carboxamide has a molecular weight of 484.52 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-N-(6-phenylhexyl)-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 162613230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).