[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate

C24H16F3N3O6 — CID 40984932

About [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate

[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate (PubChem CID 40984932) has the molecular formula C24H16F3N3O6 and a molecular weight of 499.40 g/mol. Its IUPAC name is [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
• PubChem CID: 40984932
• Molecular Formula: C24H16F3N3O6
• Molecular Weight: 499.40 g/mol
• Exact Mass: 499.10
• IUPAC Name: [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
• SMILES: C[C@@H](OC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
• InChI: InChI=1S/C24H16F3N3O6/c1-13(22(31)28-20-10-8-16(30(33)34)12-18(20)24(25,26)27)35-23(32)15-7-9-19-17(11-15)21(36-29-19)14-5-3-2-4-6-14/h2-13H,1H3,(H,28,31)/t13-/m1/s1
• InChIKey: OHALFYKBEXUJOA-CYBMUJFWSA-N
• XLogP: 5.61
• TPSA: 124.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.40
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?

The IUPAC name of [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate (CID 40984932) is [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate.

What is the SMILES notation for [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?

The canonical SMILES for [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate is C[C@@H](OC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.

What is the InChIKey of [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?

The InChIKey is OHALFYKBEXUJOA-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H16F3N3O6/c1-13(22(31)28-20-10-8-16(30(33)34)12-18(20)24(25,26)27)35-23(32)15-7-9-19-17(11-15)21(36-29-19)14-5-3-2-4-6-14/h2-13H,1H3,(H,28,31)/t13-/m1/s1.

What are the key properties of [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?

[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate has a molecular weight of 499.40 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate is sourced from PubChem (CID 40984932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).