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

C26H29ClF3N3O4 — CID 121281506

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

methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 121281506) has the molecular formula C26H29ClF3N3O4 and a molecular weight of 539.98 g/mol. Its IUPAC name is methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate
• PubChem CID: 121281506
• Molecular Formula: C26H29ClF3N3O4
• Molecular Weight: 539.98 g/mol
• Exact Mass: 539.18
• IUPAC Name: methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(CNC(=O)c2c(C#CC(C)(C)O)nc(Cl)n2Cc2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C26H29ClF3N3O4/c1-25(2,36)13-12-20-21(22(34)31-14-16-4-8-18(9-5-16)23(35)37-3)33(24(27)32-20)15-17-6-10-19(11-7-17)26(28,29)30/h6-7,10-11,16,18,36H,4-5,8-9,14-15H2,1-3H3,(H,31,34)
• InChIKey: QLKCWFVXDVXMEO-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.98
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 121281506) is methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

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

The canonical SMILES for methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)c2c(C#CC(C)(C)O)nc(Cl)n2Cc2ccc(C(F)(F)F)cc2)CC1.

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

The InChIKey is QLKCWFVXDVXMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N3O4/c1-25(2,36)13-12-20-21(22(34)31-14-16-4-8-18(9-5-16)23(35)37-3)33(24(27)32-20)15-17-6-10-19(11-7-17)26(28,29)30/h6-7,10-11,16,18,36H,4-5,8-9,14-15H2,1-3H3,(H,31,34).

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

methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 539.98 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 121281506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).