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

C33H32ClF3N6OS — CID 142631672

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

N-[(2S)-1-[(4-chlorophenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide (PubChem CID 142631672) has the molecular formula C33H32ClF3N6OS and a molecular weight of 653.17 g/mol. Its IUPAC name is N-[(2S)-1-[(4-chlorophenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(4-chlorophenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
• PubChem CID: 142631672
• Molecular Formula: C33H32ClF3N6OS
• Molecular Weight: 653.17 g/mol
• Exact Mass: 652.20
• IUPAC Name: N-[(2S)-1-[(4-chlorophenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
• SMILES: CC(C)[C@@H](CN(Cc1ccccc1C(F)(F)F)C(=S)Nc1ccc(Cl)cc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C33H32ClF3N6OS/c1-22(2)30(41-31(44)15-28-17-39-21-43(28)18-24-9-7-23(16-38)8-10-24)20-42(32(45)40-27-13-11-26(34)12-14-27)19-25-5-3-4-6-29(25)33(35,36)37/h3-14,17,21-22,30H,15,18-20H2,1-2H3,(H,40,45)(H,41,44)/t30-/m1/s1
• InChIKey: JUKMJTQQRANJMX-SSEXGKCCSA-N
• XLogP: 7.06
• TPSA: 85.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.17
LogP ≤ 5	7.06
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-[(2S)-1-[(4-chlorophenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide?

The IUPAC name of N-[(2S)-1-[(4-chlorophenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide (CID 142631672) is N-[(2S)-1-[(4-chlorophenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide.

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

The canonical SMILES for N-[(2S)-1-[(4-chlorophenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide is CC(C)[C@@H](CN(Cc1ccccc1C(F)(F)F)C(=S)Nc1ccc(Cl)cc1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.

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

The InChIKey is JUKMJTQQRANJMX-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H32ClF3N6OS/c1-22(2)30(41-31(44)15-28-17-39-21-43(28)18-24-9-7-23(16-38)8-10-24)20-42(32(45)40-27-13-11-26(34)12-14-27)19-25-5-3-4-6-29(25)33(35,36)37/h3-14,17,21-22,30H,15,18-20H2,1-2H3,(H,40,45)(H,41,44)/t30-/m1/s1.

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

N-[(2S)-1-[(4-chlorophenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide has a molecular weight of 653.17 g/mol, XLogP of 7.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(4-chlorophenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide is sourced from PubChem (CID 142631672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).