2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine

C22H32F3N7O2S — CID 51360552

About 2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine

2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine (PubChem CID 51360552) has the molecular formula C22H32F3N7O2S and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine
• PubChem CID: 51360552
• Molecular Formula: C22H32F3N7O2S
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.23
• IUPAC Name: 2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine
• SMILES: CN(C)CCN1CCN(C2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)CC1
• InChI: InChI=1S/C22H32F3N7O2S/c1-28(2)7-8-29-9-11-30(12-10-29)20-16-32(35(33,34)17-20)15-19-14-31(27-26-19)13-18-5-3-4-6-21(18)22(23,24)25/h3-6,14,20H,7-13,15-17H2,1-2H3
• InChIKey: HTCPYOADRMUTHF-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 77.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine?

The IUPAC name of 2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine (CID 51360552) is 2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine?

The canonical SMILES for 2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine is CN(C)CCN1CCN(C2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)CC1.

What is the InChIKey of 2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine?

The InChIKey is HTCPYOADRMUTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N7O2S/c1-28(2)7-8-29-9-11-30(12-10-29)20-16-32(35(33,34)17-20)15-19-14-31(27-26-19)13-18-5-3-4-6-21(18)22(23,24)25/h3-6,14,20H,7-13,15-17H2,1-2H3.

What are the key properties of 2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine?

2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine has a molecular weight of 515.61 g/mol, XLogP of 1.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 51360552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).