2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide

C32H28F6N6OS — CID 57216408

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide (PubChem CID 57216408) has the molecular formula C32H28F6N6OS and a molecular weight of 658.67 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide
• PubChem CID: 57216408
• Molecular Formula: C32H28F6N6OS
• Molecular Weight: 658.67 g/mol
• Exact Mass: 658.19
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide
• SMILES: C[C@@H](CNCc1ccccc1C(F)(F)F)N(C(=O)Cc1cncn1Cc1ccc(C#N)cc1)C(=S)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C32H28F6N6OS/c1-21(16-40-17-24-5-2-3-8-28(24)32(36,37)38)44(30(46)42-26-7-4-6-25(13-26)31(33,34)35)29(45)14-27-18-41-20-43(27)19-23-11-9-22(15-39)10-12-23/h2-13,18,20-21,40H,14,16-17,19H2,1H3,(H,42,46)/t21-/m0/s1
• InChIKey: LBLQSULZQKFXFT-NRFANRHFSA-N
• XLogP: 6.79
• TPSA: 85.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.67
LogP ≤ 5	6.79
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-[[3-(trifluoromethyl)phenyl]carbamothioyl]-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide?

The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide (CID 57216408) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide.

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

The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide is C[C@@H](CNCc1ccccc1C(F)(F)F)N(C(=O)Cc1cncn1Cc1ccc(C#N)cc1)C(=S)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is LBLQSULZQKFXFT-NRFANRHFSA-N. The full InChI is InChI=1S/C32H28F6N6OS/c1-21(16-40-17-24-5-2-3-8-28(24)32(36,37)38)44(30(46)42-26-7-4-6-25(13-26)31(33,34)35)29(45)14-27-18-41-20-43(27)19-23-11-9-22(15-39)10-12-23/h2-13,18,20-21,40H,14,16-17,19H2,1H3,(H,42,46)/t21-/m0/s1.

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide has a molecular weight of 658.67 g/mol, XLogP of 6.79, 10 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-[[3-(trifluoromethyl)phenyl]carbamothioyl]-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide is sourced from PubChem (CID 57216408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).