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

C23H25F3N6O4S — CID 51360554

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

[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 51360554) has the molecular formula C23H25F3N6O4S and a molecular weight of 538.55 g/mol. Its IUPAC name is [4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
• PubChem CID: 51360554
• Molecular Formula: C23H25F3N6O4S
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.16
• IUPAC Name: [4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
• SMILES: O=C(c1ccco1)N1CCN(C2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)CC1
• InChI: InChI=1S/C23H25F3N6O4S/c24-23(25,26)20-5-2-1-4-17(20)12-31-13-18(27-28-31)14-32-15-19(16-37(32,34)35)29-7-9-30(10-8-29)22(33)21-6-3-11-36-21/h1-6,11,13,19H,7-10,12,14-16H2
• InChIKey: AETFASJTVVOLBN-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 104.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (CID 51360554) is [4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.

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

The canonical SMILES for [4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCN(C2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)CC1.

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

The InChIKey is AETFASJTVVOLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O4S/c24-23(25,26)20-5-2-1-4-17(20)12-31-13-18(27-28-31)14-32-15-19(16-37(32,34)35)29-7-9-30(10-8-29)22(33)21-6-3-11-36-21/h1-6,11,13,19H,7-10,12,14-16H2.

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

[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 538.55 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 51360554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).