4-[[[2-chloro-3-[[4-(difluoromethyl)phenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C25H28ClF2N3O4 — CID 121327680

About 4-[[[2-chloro-3-[[4-(difluoromethyl)phenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[2-chloro-3-[[4-(difluoromethyl)phenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 121327680) has the molecular formula C25H28ClF2N3O4 and a molecular weight of 507.97 g/mol. Its IUPAC name is 4-[[[2-chloro-3-[[4-(difluoromethyl)phenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[2-chloro-3-[[4-(difluoromethyl)phenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 121327680
• Molecular Formula: C25H28ClF2N3O4
• Molecular Weight: 507.97 g/mol
• Exact Mass: 507.17
• IUPAC Name: 4-[[[2-chloro-3-[[4-(difluoromethyl)phenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: CC(C)(O)C#Cc1nc(Cl)n(Cc2ccc(C(F)F)cc2)c1C(=O)NCC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C25H28ClF2N3O4/c1-25(2,35)12-11-19-20(22(32)29-13-15-3-9-18(10-4-15)23(33)34)31(24(26)30-19)14-16-5-7-17(8-6-16)21(27)28/h5-8,15,18,21,35H,3-4,9-10,13-14H2,1-2H3,(H,29,32)(H,33,34)
• InChIKey: WPRGUBCPDQFMQF-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 104.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.97
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
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-[[[2-chloro-3-[[4-(difluoromethyl)phenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[2-chloro-3-[[4-(difluoromethyl)phenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 121327680) is 4-[[[2-chloro-3-[[4-(difluoromethyl)phenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[[2-chloro-3-[[4-(difluoromethyl)phenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[2-chloro-3-[[4-(difluoromethyl)phenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is CC(C)(O)C#Cc1nc(Cl)n(Cc2ccc(C(F)F)cc2)c1C(=O)NCC1CCC(C(=O)O)CC1.

What is the InChIKey of 4-[[[2-chloro-3-[[4-(difluoromethyl)phenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is WPRGUBCPDQFMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N3O4/c1-25(2,35)12-11-19-20(22(32)29-13-15-3-9-18(10-4-15)23(33)34)31(24(26)30-19)14-16-5-7-17(8-6-16)21(27)28/h5-8,15,18,21,35H,3-4,9-10,13-14H2,1-2H3,(H,29,32)(H,33,34).

What are the key properties of 4-[[[2-chloro-3-[[4-(difluoromethyl)phenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

4-[[[2-chloro-3-[[4-(difluoromethyl)phenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 507.97 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-chloro-3-[[4-(difluoromethyl)phenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 121327680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).