2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamothioyl]amino]-4-methylpentan-2-yl]acetamide

C34H33Cl2F3N6OS — CID 142631640

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamothioyl]amino]-4-methylpentan-2-yl]acetamide (PubChem CID 142631640) has the molecular formula C34H33Cl2F3N6OS and a molecular weight of 701.65 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamothioyl]amino]-4-methylpentan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamothioyl]amino]-4-methylpentan-2-yl]acetamide
• PubChem CID: 142631640
• Molecular Formula: C34H33Cl2F3N6OS
• Molecular Weight: 701.65 g/mol
• Exact Mass: 700.18
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamothioyl]amino]-4-methylpentan-2-yl]acetamide
• SMILES: CC(C)C[C@@H](CN(Cc1cccc(Cl)c1Cl)C(=S)Nc1cccc(C(F)(F)F)c1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C34H33Cl2F3N6OS/c1-22(2)13-28(42-31(46)15-29-17-41-21-45(29)18-24-11-9-23(16-40)10-12-24)20-44(19-25-5-3-8-30(35)32(25)36)33(47)43-27-7-4-6-26(14-27)34(37,38)39/h3-12,14,17,21-22,28H,13,15,18-20H2,1-2H3,(H,42,46)(H,43,47)/t28-/m0/s1
• InChIKey: WQFBNVJQUPFBJU-NDEPHWFRSA-N
• XLogP: 8.10
• TPSA: 85.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.65
LogP ≤ 5	8.10
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-[(2S)-1-[(2,3-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamothioyl]amino]-4-methylpentan-2-yl]acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamothioyl]amino]-4-methylpentan-2-yl]acetamide (CID 142631640) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamothioyl]amino]-4-methylpentan-2-yl]acetamide.

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

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamothioyl]amino]-4-methylpentan-2-yl]acetamide is CC(C)C[C@@H](CN(Cc1cccc(Cl)c1Cl)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-[(2S)-1-[(2,3-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamothioyl]amino]-4-methylpentan-2-yl]acetamide?

The InChIKey is WQFBNVJQUPFBJU-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H33Cl2F3N6OS/c1-22(2)13-28(42-31(46)15-29-17-41-21-45(29)18-24-11-9-23(16-40)10-12-24)20-44(19-25-5-3-8-30(35)32(25)36)33(47)43-27-7-4-6-26(14-27)34(37,38)39/h3-12,14,17,21-22,28H,13,15,18-20H2,1-2H3,(H,42,46)(H,43,47)/t28-/m0/s1.

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,3-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamothioyl]amino]-4-methylpentan-2-yl]acetamide has a molecular weight of 701.65 g/mol, XLogP of 8.10, 12 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-[(2S)-1-[(2,3-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamothioyl]amino]-4-methylpentan-2-yl]acetamide is sourced from PubChem (CID 142631640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).