4-[[[3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-2-methylimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C26H32FN3O4 — CID 134475499

About 4-[[[3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-2-methylimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-2-methylimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 134475499) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is 4-[[[3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-2-methylimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-2-methylimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 134475499
• Molecular Formula: C26H32FN3O4
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.24
• IUPAC Name: 4-[[[3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-2-methylimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: COC(C)(C)C#Cc1nc(C)n(Cc2ccc(F)cc2)c1C(=O)NCC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C26H32FN3O4/c1-17-29-22(13-14-26(2,3)34-4)23(30(17)16-19-7-11-21(27)12-8-19)24(31)28-15-18-5-9-20(10-6-18)25(32)33/h7-8,11-12,18,20H,5-6,9-10,15-16H2,1-4H3,(H,28,31)(H,32,33)
• InChIKey: BZEFQEQQSDZNBZ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-2-methylimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-2-methylimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 134475499) is 4-[[[3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-2-methylimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[[3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-2-methylimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-2-methylimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is COC(C)(C)C#Cc1nc(C)n(Cc2ccc(F)cc2)c1C(=O)NCC1CCC(C(=O)O)CC1.

What is the InChIKey of 4-[[[3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-2-methylimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is BZEFQEQQSDZNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-17-29-22(13-14-26(2,3)34-4)23(30(17)16-19-7-11-21(27)12-8-19)24(31)28-15-18-5-9-20(10-6-18)25(32)33/h7-8,11-12,18,20H,5-6,9-10,15-16H2,1-4H3,(H,28,31)(H,32,33).

What are the key properties of 4-[[[3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-2-methylimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

4-[[[3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-2-methylimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 469.56 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-2-methylimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134475499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).