1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea

C24H29F3N4O — CID 42699768

About 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea

1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 42699768) has the molecular formula C24H29F3N4O and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 42699768
• Molecular Formula: C24H29F3N4O
• Molecular Weight: 446.52 g/mol
• Exact Mass: 446.23
• IUPAC Name: 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CC1(C)C2CC=C(CN(CCCn3ccnc3)C(=O)Nc3cccc(C(F)(F)F)c3)C1C2
• InChI: InChI=1S/C24H29F3N4O/c1-23(2)18-8-7-17(21(23)14-18)15-31(11-4-10-30-12-9-28-16-30)22(32)29-20-6-3-5-19(13-20)24(25,26)27/h3,5-7,9,12-13,16,18,21H,4,8,10-11,14-15H2,1-2H3,(H,29,32)
• InChIKey: UJHJIXANOCMYNF-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.52
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 42699768) is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea is CC1(C)C2CC=C(CN(CCCn3ccnc3)C(=O)Nc3cccc(C(F)(F)F)c3)C1C2.

What is the InChIKey of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is UJHJIXANOCMYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O/c1-23(2)18-8-7-17(21(23)14-18)15-31(11-4-10-30-12-9-28-16-30)22(32)29-20-6-3-5-19(13-20)24(25,26)27/h3,5-7,9,12-13,16,18,21H,4,8,10-11,14-15H2,1-2H3,(H,29,32).

What are the key properties of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea?

1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 446.52 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42699768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).