2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2,4,6-trifluorobenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid

C25H24F3N3O6 — CID 67440380

About 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2,4,6-trifluorobenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid

2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2,4,6-trifluorobenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid (PubChem CID 67440380) has the molecular formula C25H24F3N3O6 and a molecular weight of 519.48 g/mol. Its IUPAC name is 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2,4,6-trifluorobenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2,4,6-trifluorobenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid
• PubChem CID: 67440380
• Molecular Formula: C25H24F3N3O6
• Molecular Weight: 519.48 g/mol
• Exact Mass: 519.16
• IUPAC Name: 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2,4,6-trifluorobenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid
• SMILES: CN(CC(c1ccc(OC(=O)c2c(F)cc(F)cc2F)cc1)c1nccn1C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H24F3N3O6/c1-25(2,3)37-24(35)30(4)13-17(21-29-9-10-31(21)23(33)34)14-5-7-16(8-6-14)36-22(32)20-18(27)11-15(26)12-19(20)28/h5-12,17H,13H2,1-4H3,(H,33,34)
• InChIKey: ITPWXSSNAFEKIJ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 110.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2,4,6-trifluorobenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid?

The IUPAC name of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2,4,6-trifluorobenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid (CID 67440380) is 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2,4,6-trifluorobenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid.

What is the SMILES notation for 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2,4,6-trifluorobenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid?

The canonical SMILES for 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2,4,6-trifluorobenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid is CN(CC(c1ccc(OC(=O)c2c(F)cc(F)cc2F)cc1)c1nccn1C(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2,4,6-trifluorobenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid?

The InChIKey is ITPWXSSNAFEKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O6/c1-25(2,3)37-24(35)30(4)13-17(21-29-9-10-31(21)23(33)34)14-5-7-16(8-6-14)36-22(32)20-18(27)11-15(26)12-19(20)28/h5-12,17H,13H2,1-4H3,(H,33,34).

What are the key properties of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2,4,6-trifluorobenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid?

2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2,4,6-trifluorobenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid has a molecular weight of 519.48 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2,4,6-trifluorobenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid is sourced from PubChem (CID 67440380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).