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

C33H31Cl2F3N6OS — CID 142631810

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,4-dichlorophenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide (PubChem CID 142631810) has the molecular formula C33H31Cl2F3N6OS and a molecular weight of 687.62 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide
• PubChem CID: 142631810
• Molecular Formula: C33H31Cl2F3N6OS
• Molecular Weight: 687.62 g/mol
• Exact Mass: 686.16
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,4-dichlorophenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide
• SMILES: CC(C)[C@@H](CN(Cc1ccccc1C(F)(F)F)C(=S)Nc1ccc(Cl)cc1Cl)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C33H31Cl2F3N6OS/c1-21(2)30(41-31(45)14-26-16-40-20-44(26)17-23-9-7-22(15-39)8-10-23)19-43(18-24-5-3-4-6-27(24)33(36,37)38)32(46)42-29-12-11-25(34)13-28(29)35/h3-13,16,20-21,30H,14,17-19H2,1-2H3,(H,41,45)(H,42,46)/t30-/m1/s1
• InChIKey: XGOKTEAKYKZDEE-SSEXGKCCSA-N
• XLogP: 7.71
• TPSA: 85.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.62
LogP ≤ 5	7.71
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-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide (CID 142631810) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide is CC(C)[C@@H](CN(Cc1ccccc1C(F)(F)F)C(=S)Nc1ccc(Cl)cc1Cl)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.

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

The InChIKey is XGOKTEAKYKZDEE-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H31Cl2F3N6OS/c1-21(2)30(41-31(45)14-26-16-40-20-44(26)17-23-9-7-22(15-39)8-10-23)19-43(18-24-5-3-4-6-27(24)33(36,37)38)32(46)42-29-12-11-25(34)13-28(29)35/h3-13,16,20-21,30H,14,17-19H2,1-2H3,(H,41,45)(H,42,46)/t30-/m1/s1.

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(2,4-dichlorophenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide has a molecular weight of 687.62 g/mol, XLogP of 7.71, 11 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-[(2,4-dichlorophenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 142631810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).