2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(4-methoxyphenyl)carbamothioyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide

C29H24F3N5O2S — CID 139942681

About 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(4-methoxyphenyl)carbamothioyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(4-methoxyphenyl)carbamothioyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 139942681) has the molecular formula C29H24F3N5O2S and a molecular weight of 563.61 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(4-methoxyphenyl)carbamothioyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(4-methoxyphenyl)carbamothioyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
• PubChem CID: 139942681
• Molecular Formula: C29H24F3N5O2S
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.16
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(4-methoxyphenyl)carbamothioyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
• SMILES: COc1ccc(NC(=S)N(Cc2ccccc2C(F)(F)F)C(=O)Cc2cncn2Cc2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C29H24F3N5O2S/c1-39-25-12-10-23(11-13-25)35-28(40)37(18-22-4-2-3-5-26(22)29(30,31)32)27(38)14-24-16-34-19-36(24)17-21-8-6-20(15-33)7-9-21/h2-13,16,19H,14,17-18H2,1H3,(H,35,40)
• InChIKey: RRTIJKKRZKLZEL-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 83.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(4-methoxyphenyl)carbamothioyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(4-methoxyphenyl)carbamothioyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (CID 139942681) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(4-methoxyphenyl)carbamothioyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(4-methoxyphenyl)carbamothioyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(4-methoxyphenyl)carbamothioyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is COc1ccc(NC(=S)N(Cc2ccccc2C(F)(F)F)C(=O)Cc2cncn2Cc2ccc(C#N)cc2)cc1.

What is the InChIKey of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(4-methoxyphenyl)carbamothioyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?

The InChIKey is RRTIJKKRZKLZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O2S/c1-39-25-12-10-23(11-13-25)35-28(40)37(18-22-4-2-3-5-26(22)29(30,31)32)27(38)14-24-16-34-19-36(24)17-21-8-6-20(15-33)7-9-21/h2-13,16,19H,14,17-18H2,1H3,(H,35,40).

What are the key properties of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(4-methoxyphenyl)carbamothioyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(4-methoxyphenyl)carbamothioyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 563.61 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(4-methoxyphenyl)carbamothioyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 139942681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).