[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylbut-3-enyl]carbamic acid

C23H23F2N3O2 — CID 90458663

About [1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylbut-3-enyl]carbamic acid

[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylbut-3-enyl]carbamic acid (PubChem CID 90458663) has the molecular formula C23H23F2N3O2 and a molecular weight of 411.45 g/mol. Its IUPAC name is [1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylbut-3-enyl]carbamic acid.

Molecular Properties

• Compound Name: [1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylbut-3-enyl]carbamic acid
• PubChem CID: 90458663
• Molecular Formula: C23H23F2N3O2
• Molecular Weight: 411.45 g/mol
• Exact Mass: 411.18
• IUPAC Name: [1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylbut-3-enyl]carbamic acid
• SMILES: C=CC(C)(C)C(NC(=O)O)c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1
• InChI: InChI=1S/C23H23F2N3O2/c1-4-23(2,3)20(27-22(29)30)21-26-19(17-12-16(24)10-11-18(17)25)14-28(21)13-15-8-6-5-7-9-15/h4-12,14,20,27H,1,13H2,2-3H3,(H,29,30)
• InChIKey: HLSAHDCQFMTAKK-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.45
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylbut-3-enyl]carbamic acid?

The IUPAC name of [1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylbut-3-enyl]carbamic acid (CID 90458663) is [1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylbut-3-enyl]carbamic acid.

What is the SMILES notation for [1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylbut-3-enyl]carbamic acid?

The canonical SMILES for [1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylbut-3-enyl]carbamic acid is C=CC(C)(C)C(NC(=O)O)c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1.

What is the InChIKey of [1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylbut-3-enyl]carbamic acid?

The InChIKey is HLSAHDCQFMTAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O2/c1-4-23(2,3)20(27-22(29)30)21-26-19(17-12-16(24)10-11-18(17)25)14-28(21)13-15-8-6-5-7-9-15/h4-12,14,20,27H,1,13H2,2-3H3,(H,29,30).

What are the key properties of [1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylbut-3-enyl]carbamic acid?

[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylbut-3-enyl]carbamic acid has a molecular weight of 411.45 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylbut-3-enyl]carbamic acid is sourced from PubChem (CID 90458663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).