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

C32H31F3N6O2S — CID 54028234

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(3-methoxyphenyl)carbamothioyl]-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide (PubChem CID 54028234) has the molecular formula C32H31F3N6O2S and a molecular weight of 620.70 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(3-methoxyphenyl)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-methoxyphenyl)carbamothioyl]-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide
• PubChem CID: 54028234
• Molecular Formula: C32H31F3N6O2S
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.22
• IUPAC Name: 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(3-methoxyphenyl)carbamothioyl]-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide
• SMILES: COc1cccc(NC(=S)N(C(=O)Cc2cncn2Cc2ccc(C#N)cc2)[C@@H](C)CNCc2ccccc2C(F)(F)F)c1
• InChI: InChI=1S/C32H31F3N6O2S/c1-22(17-37-18-25-6-3-4-9-29(25)32(33,34)35)41(31(44)39-26-7-5-8-28(14-26)43-2)30(42)15-27-19-38-21-40(27)20-24-12-10-23(16-36)11-13-24/h3-14,19,21-22,37H,15,17-18,20H2,1-2H3,(H,39,44)/t22-/m0/s1
• InChIKey: LDSPNERHCVHABJ-QFIPXVFZSA-N
• XLogP: 5.78
• TPSA: 95.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)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-methoxyphenyl)carbamothioyl]-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide (CID 54028234) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)carbamothioyl]-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide is COc1cccc(NC(=S)N(C(=O)Cc2cncn2Cc2ccc(C#N)cc2)[C@@H](C)CNCc2ccccc2C(F)(F)F)c1.

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

The InChIKey is LDSPNERHCVHABJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H31F3N6O2S/c1-22(17-37-18-25-6-3-4-9-29(25)32(33,34)35)41(31(44)39-26-7-5-8-28(14-26)43-2)30(42)15-27-19-38-21-40(27)20-24-12-10-23(16-36)11-13-24/h3-14,19,21-22,37H,15,17-18,20H2,1-2H3,(H,39,44)/t22-/m0/s1.

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

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(3-methoxyphenyl)carbamothioyl]-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide has a molecular weight of 620.70 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(3-methoxyphenyl)carbamothioyl]-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide is sourced from PubChem (CID 54028234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).