4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide

C26H31F3N6O2S — CID 51360553

About 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide

4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 51360553) has the molecular formula C26H31F3N6O2S and a molecular weight of 548.64 g/mol. Its IUPAC name is 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

• Compound Name: 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
• PubChem CID: 51360553
• Molecular Formula: C26H31F3N6O2S
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.22
• IUPAC Name: 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
• SMILES: Cc1cccc(CN2CCN(C3CN(Cc4cn(Cc5ccccc5C(F)(F)F)nn4)S(=O)(=O)C3)CC2)c1
• InChI: InChI=1S/C26H31F3N6O2S/c1-20-5-4-6-21(13-20)14-32-9-11-33(12-10-32)24-18-35(38(36,37)19-24)17-23-16-34(31-30-23)15-22-7-2-3-8-25(22)26(27,28)29/h2-8,13,16,24H,9-12,14-15,17-19H2,1H3
• InChIKey: FRIZRJQANRWAET-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 74.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?

The IUPAC name of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide (CID 51360553) is 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide.

What is the SMILES notation for 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?

The canonical SMILES for 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide is Cc1cccc(CN2CCN(C3CN(Cc4cn(Cc5ccccc5C(F)(F)F)nn4)S(=O)(=O)C3)CC2)c1.

What is the InChIKey of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?

The InChIKey is FRIZRJQANRWAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O2S/c1-20-5-4-6-21(13-20)14-32-9-11-33(12-10-32)24-18-35(38(36,37)19-24)17-23-16-34(31-30-23)15-22-7-2-3-8-25(22)26(27,28)29/h2-8,13,16,24H,9-12,14-15,17-19H2,1H3.

What are the key properties of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?

4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 548.64 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 51360553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).