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

C25H28F4N6O2S — CID 53300528

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

4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 53300528) has the molecular formula C25H28F4N6O2S and a molecular weight of 552.60 g/mol. Its IUPAC name is 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

• Compound Name: 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
• PubChem CID: 53300528
• Molecular Formula: C25H28F4N6O2S
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.19
• IUPAC Name: 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
• SMILES: O=S1(=O)CC(N2CCN(Cc3ccccc3F)CC2)CN1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1
• InChI: InChI=1S/C25H28F4N6O2S/c26-24-4-2-1-3-20(24)14-32-9-11-33(12-10-32)23-17-35(38(36,37)18-23)16-22-15-34(31-30-22)13-19-5-7-21(8-6-19)25(27,28)29/h1-8,15,23H,9-14,16-18H2
• InChIKey: MWKLIVLZFPSSEZ-UHFFFAOYSA-N
• XLogP: 2.82
• 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	552.60
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide (CID 53300528) is 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide.

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

The canonical SMILES for 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide is O=S1(=O)CC(N2CCN(Cc3ccccc3F)CC2)CN1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1.

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

The InChIKey is MWKLIVLZFPSSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N6O2S/c26-24-4-2-1-3-20(24)14-32-9-11-33(12-10-32)23-17-35(38(36,37)18-23)16-22-15-34(31-30-22)13-19-5-7-21(8-6-19)25(27,28)29/h1-8,15,23H,9-14,16-18H2.

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

4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 552.60 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53300528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).