2-chloro-N-(cyclohexylmethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide

C24H29ClF3N3O2 — CID 134475493

About 2-chloro-N-(cyclohexylmethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide

2-chloro-N-(cyclohexylmethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide (PubChem CID 134475493) has the molecular formula C24H29ClF3N3O2 and a molecular weight of 483.96 g/mol. Its IUPAC name is 2-chloro-N-(cyclohexylmethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-(cyclohexylmethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide
• PubChem CID: 134475493
• Molecular Formula: C24H29ClF3N3O2
• Molecular Weight: 483.96 g/mol
• Exact Mass: 483.19
• IUPAC Name: 2-chloro-N-(cyclohexylmethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide
• SMILES: CC(C)(O)C#CC1=C(C(=O)NCC2CCCCC2)N(Cc2cccc(C(F)(F)F)c2)C(Cl)N1
• InChI: InChI=1S/C24H29ClF3N3O2/c1-23(2,33)12-11-19-20(21(32)29-14-16-7-4-3-5-8-16)31(22(25)30-19)15-17-9-6-10-18(13-17)24(26,27)28/h6,9-10,13,16,22,30,33H,3-5,7-8,14-15H2,1-2H3,(H,29,32)
• InChIKey: HJWIYUVMYHLJMT-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.96
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyclohexylmethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide?

The IUPAC name of 2-chloro-N-(cyclohexylmethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide (CID 134475493) is 2-chloro-N-(cyclohexylmethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide.

What is the SMILES notation for 2-chloro-N-(cyclohexylmethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide?

The canonical SMILES for 2-chloro-N-(cyclohexylmethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide is CC(C)(O)C#CC1=C(C(=O)NCC2CCCCC2)N(Cc2cccc(C(F)(F)F)c2)C(Cl)N1.

What is the InChIKey of 2-chloro-N-(cyclohexylmethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide?

The InChIKey is HJWIYUVMYHLJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N3O2/c1-23(2,33)12-11-19-20(21(32)29-14-16-7-4-3-5-8-16)31(22(25)30-19)15-17-9-6-10-18(13-17)24(26,27)28/h6,9-10,13,16,22,30,33H,3-5,7-8,14-15H2,1-2H3,(H,29,32).

What are the key properties of 2-chloro-N-(cyclohexylmethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide?

2-chloro-N-(cyclohexylmethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide has a molecular weight of 483.96 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(cyclohexylmethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide is sourced from PubChem (CID 134475493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).