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

C34H35F3N6O2S — CID 142631704

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methoxyphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide (PubChem CID 142631704) has the molecular formula C34H35F3N6O2S and a molecular weight of 648.76 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methoxyphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methoxyphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide
• PubChem CID: 142631704
• Molecular Formula: C34H35F3N6O2S
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.25
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methoxyphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide
• SMILES: COc1ccc(NC(=S)N(Cc2ccccc2C(F)(F)F)C[C@@H](NC(=O)Cc2cncn2Cc2ccc(C#N)cc2)C(C)C)cc1
• InChI: InChI=1S/C34H35F3N6O2S/c1-23(2)31(41-32(44)16-28-18-39-22-43(28)19-25-10-8-24(17-38)9-11-25)21-42(20-26-6-4-5-7-30(26)34(35,36)37)33(46)40-27-12-14-29(45-3)15-13-27/h4-15,18,22-23,31H,16,19-21H2,1-3H3,(H,40,46)(H,41,44)/t31-/m1/s1
• InChIKey: JBOBRPIXQADRBB-WJOKGBTCSA-N
• XLogP: 6.41
• TPSA: 95.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
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-[(2S)-1-[(4-methoxyphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methoxyphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide (CID 142631704) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methoxyphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide.

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

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methoxyphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide is COc1ccc(NC(=S)N(Cc2ccccc2C(F)(F)F)C[C@@H](NC(=O)Cc2cncn2Cc2ccc(C#N)cc2)C(C)C)cc1.

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

The InChIKey is JBOBRPIXQADRBB-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H35F3N6O2S/c1-23(2)31(41-32(44)16-28-18-39-22-43(28)19-25-10-8-24(17-38)9-11-25)21-42(20-26-6-4-5-7-30(26)34(35,36)37)33(46)40-27-12-14-29(45-3)15-13-27/h4-15,18,22-23,31H,16,19-21H2,1-3H3,(H,40,46)(H,41,44)/t31-/m1/s1.

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methoxyphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide has a molecular weight of 648.76 g/mol, XLogP of 6.41, 12 rotatable bonds, 2 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-[(2S)-1-[(4-methoxyphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 142631704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).