[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

C18H18F3N4O3+ — CID 9117613

About [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 9117613) has the molecular formula C18H18F3N4O3+ and a molecular weight of 395.36 g/mol. Its IUPAC name is [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

• Compound Name: [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
• PubChem CID: 9117613
• Molecular Formula: C18H18F3N4O3+
• Molecular Weight: 395.36 g/mol
• Exact Mass: 395.13
• IUPAC Name: [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
• SMILES: Cc1cc(-c2nnc(C[NH+](C)CC(=O)Nc3ccc(F)c(F)c3F)o2)c(C)o1
• InChI: InChI=1S/C18H17F3N4O3/c1-9-6-11(10(2)27-9)18-24-23-15(28-18)8-25(3)7-14(26)22-13-5-4-12(19)16(20)17(13)21/h4-6H,7-8H2,1-3H3,(H,22,26)/p+1
• InChIKey: OKDQCDBYAHNNSV-UHFFFAOYSA-O
• XLogP: 2.02
• TPSA: 85.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.36
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?

The IUPAC name of [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 9117613) is [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

What is the SMILES notation for [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?

The canonical SMILES for [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is Cc1cc(-c2nnc(C[NH+](C)CC(=O)Nc3ccc(F)c(F)c3F)o2)c(C)o1.

What is the InChIKey of [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?

The InChIKey is OKDQCDBYAHNNSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17F3N4O3/c1-9-6-11(10(2)27-9)18-24-23-15(28-18)8-25(3)7-14(26)22-13-5-4-12(19)16(20)17(13)21/h4-6H,7-8H2,1-3H3,(H,22,26)/p+1.

What are the key properties of [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?

[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 395.36 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 9117613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).