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

C33H33F3N6OS — CID 142631710

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

N-[1-[benzylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide (PubChem CID 142631710) has the molecular formula C33H33F3N6OS and a molecular weight of 618.73 g/mol. Its IUPAC name is N-[1-[benzylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[benzylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
• PubChem CID: 142631710
• Molecular Formula: C33H33F3N6OS
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.24
• IUPAC Name: N-[1-[benzylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
• SMILES: CC(C)(CN(Cc1ccccc1C(F)(F)F)C(=S)NCc1ccccc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C33H33F3N6OS/c1-32(2,40-30(43)16-28-19-38-23-42(28)20-26-14-12-24(17-37)13-15-26)22-41(31(44)39-18-25-8-4-3-5-9-25)21-27-10-6-7-11-29(27)33(34,35)36/h3-15,19,23H,16,18,20-22H2,1-2H3,(H,39,44)(H,40,43)
• InChIKey: UONHWXGJQAUTFD-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 85.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	5.84
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 N-[1-[benzylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide?

The IUPAC name of N-[1-[benzylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide (CID 142631710) is N-[1-[benzylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide.

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

The canonical SMILES for N-[1-[benzylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide is CC(C)(CN(Cc1ccccc1C(F)(F)F)C(=S)NCc1ccccc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.

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

The InChIKey is UONHWXGJQAUTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6OS/c1-32(2,40-30(43)16-28-19-38-23-42(28)20-26-14-12-24(17-37)13-15-26)22-41(31(44)39-18-25-8-4-3-5-9-25)21-27-10-6-7-11-29(27)33(34,35)36/h3-15,19,23H,16,18,20-22H2,1-2H3,(H,39,44)(H,40,43).

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

N-[1-[benzylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide has a molecular weight of 618.73 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[benzylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide is sourced from PubChem (CID 142631710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).