2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide

C33H30F6N6OS — CID 142631638

About 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide (PubChem CID 142631638) has the molecular formula C33H30F6N6OS and a molecular weight of 672.70 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide
• PubChem CID: 142631638
• Molecular Formula: C33H30F6N6OS
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.21
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide
• SMILES: CC(C)(CN(Cc1ccccc1C(F)(F)F)C(=S)Nc1cccc(C(F)(F)F)c1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C33H30F6N6OS/c1-31(2,43-29(46)15-27-17-41-21-45(27)18-23-12-10-22(16-40)11-13-23)20-44(19-24-6-3-4-9-28(24)33(37,38)39)30(47)42-26-8-5-7-25(14-26)32(34,35)36/h3-14,17,21H,15,18-20H2,1-2H3,(H,42,47)(H,43,46)
• InChIKey: MHFUKZFVNBOCPD-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 85.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.70
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide (CID 142631638) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide.

What is the SMILES notation for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide?

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide is CC(C)(CN(Cc1ccccc1C(F)(F)F)C(=S)Nc1cccc(C(F)(F)F)c1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.

What is the InChIKey of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide?

The InChIKey is MHFUKZFVNBOCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F6N6OS/c1-31(2,43-29(46)15-27-17-41-21-45(27)18-23-12-10-22(16-40)11-13-23)20-44(19-24-6-3-4-9-28(24)33(37,38)39)30(47)42-26-8-5-7-25(14-26)32(34,35)36/h3-14,17,21H,15,18-20H2,1-2H3,(H,42,47)(H,43,46).

What are the key properties of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide?

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide has a molecular weight of 672.70 g/mol, XLogP of 7.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[2-methyl-1-[[3-(trifluoromethyl)phenyl]carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide is sourced from PubChem (CID 142631638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).