N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-(trifluoromethyl)benzamide

C24H18F3N3O4 — CID 166495106

About N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-(trifluoromethyl)benzamide

N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-(trifluoromethyl)benzamide (PubChem CID 166495106) has the molecular formula C24H18F3N3O4 and a molecular weight of 469.42 g/mol. Its IUPAC name is N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-(trifluoromethyl)benzamide
• PubChem CID: 166495106
• Molecular Formula: C24H18F3N3O4
• Molecular Weight: 469.42 g/mol
• Exact Mass: 469.12
• IUPAC Name: N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-(trifluoromethyl)benzamide
• SMILES: Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc(C(F)(F)F)c([N+](=O)[O-])c4)c3)oc2cc1C
• InChI: InChI=1S/C24H18F3N3O4/c1-12-4-5-16(23-29-19-8-13(2)14(3)9-21(19)34-23)10-18(12)28-22(31)15-6-7-17(24(25,26)27)20(11-15)30(32)33/h4-11H,1-3H3,(H,28,31)
• InChIKey: QYUGPEUSOHKJNA-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.42
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-(trifluoromethyl)benzamide (CID 166495106) is N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-(trifluoromethyl)benzamide is Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc(C(F)(F)F)c([N+](=O)[O-])c4)c3)oc2cc1C.

What is the InChIKey of N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-(trifluoromethyl)benzamide?

The InChIKey is QYUGPEUSOHKJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O4/c1-12-4-5-16(23-29-19-8-13(2)14(3)9-21(19)34-23)10-18(12)28-22(31)15-6-7-17(24(25,26)27)20(11-15)30(32)33/h4-11H,1-3H3,(H,28,31).

What are the key properties of N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-(trifluoromethyl)benzamide?

N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-(trifluoromethyl)benzamide has a molecular weight of 469.42 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 166495106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).