5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-fluorobenzoic acid

C30H32FN3O3 — CID 11511706

About 5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-fluorobenzoic acid

5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-fluorobenzoic acid (PubChem CID 11511706) has the molecular formula C30H32FN3O3 and a molecular weight of 501.60 g/mol. Its IUPAC name is 5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-fluorobenzoic acid
• PubChem CID: 11511706
• Molecular Formula: C30H32FN3O3
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.24
• IUPAC Name: 5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-fluorobenzoic acid
• SMILES: Cc1ccccc1-c1nc(C(=O)Nc2ccc(F)c(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
• InChI: InChI=1S/C30H32FN3O3/c1-17-4-2-3-5-22(17)27-33-25(8-9-30-14-18-10-19(15-30)12-20(11-18)16-30)26(34-27)28(35)32-21-6-7-24(31)23(13-21)29(36)37/h2-7,13,18-20H,8-12,14-16H2,1H3,(H,32,35)(H,33,34)(H,36,37)
• InChIKey: FKSHXOWRGIUYLQ-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-fluorobenzoic acid?

The IUPAC name of 5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-fluorobenzoic acid (CID 11511706) is 5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-fluorobenzoic acid.

What is the SMILES notation for 5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-fluorobenzoic acid?

The canonical SMILES for 5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-fluorobenzoic acid is Cc1ccccc1-c1nc(C(=O)Nc2ccc(F)c(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1.

What is the InChIKey of 5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-fluorobenzoic acid?

The InChIKey is FKSHXOWRGIUYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O3/c1-17-4-2-3-5-22(17)27-33-25(8-9-30-14-18-10-19(15-30)12-20(11-18)16-30)26(34-27)28(35)32-21-6-7-24(31)23(13-21)29(36)37/h2-7,13,18-20H,8-12,14-16H2,1H3,(H,32,35)(H,33,34)(H,36,37).

What are the key properties of 5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-fluorobenzoic acid?

5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-fluorobenzoic acid has a molecular weight of 501.60 g/mol, XLogP of 6.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 11511706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).