3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid

C30H40FN3O2S — CID 151826432

About 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid

3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid (PubChem CID 151826432) has the molecular formula C30H40FN3O2S and a molecular weight of 525.73 g/mol. Its IUPAC name is 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid
• PubChem CID: 151826432
• Molecular Formula: C30H40FN3O2S
• Molecular Weight: 525.73 g/mol
• Exact Mass: 525.28
• IUPAC Name: 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid
• SMILES: CSCCC1(C(=O)O)N=CN(Cc2ccccc2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
• InChI: InChI=1S/C30H40FN3O2S/c1-33(2)28(25-10-7-11-26(31)19-25)24-14-12-22(13-15-24)18-27-30(29(35)36,16-17-37-3)32-21-34(27)20-23-8-5-4-6-9-23/h4-11,19,21-22,24,27-28H,12-18,20H2,1-3H3,(H,35,36)
• InChIKey: SDSFNSVSVFSCQN-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 56.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.73
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid?

The IUPAC name of 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid (CID 151826432) is 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid.

What is the SMILES notation for 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid?

The canonical SMILES for 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid is CSCCC1(C(=O)O)N=CN(Cc2ccccc2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1.

What is the InChIKey of 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid?

The InChIKey is SDSFNSVSVFSCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN3O2S/c1-33(2)28(25-10-7-11-26(31)19-25)24-14-12-22(13-15-24)18-27-30(29(35)36,16-17-37-3)32-21-34(27)20-23-8-5-4-6-9-23/h4-11,19,21-22,24,27-28H,12-18,20H2,1-3H3,(H,35,36).

What are the key properties of 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid?

3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid has a molecular weight of 525.73 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid is sourced from PubChem (CID 151826432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).