3-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-5-fluoro-3-pyridinyl]-5-methyl-1,2,4-oxadiazole

C21H17F4N5O4 — CID 90449161

About 3-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-5-fluoro-3-pyridinyl]-5-methyl-1,2,4-oxadiazole

3-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-5-fluoro-3-pyridinyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 90449161) has the molecular formula C21H17F4N5O4 and a molecular weight of 479.39 g/mol. Its IUPAC name is 3-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-5-fluoro-3-pyridinyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-5-fluoro-3-pyridinyl]-5-methyl-1,2,4-oxadiazole
• PubChem CID: 90449161
• Molecular Formula: C21H17F4N5O4
• Molecular Weight: 479.39 g/mol
• Exact Mass: 479.12
• IUPAC Name: 3-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-5-fluoro-3-pyridinyl]-5-methyl-1,2,4-oxadiazole
• SMILES: Cc1nc(-c2cnc(OCCOc3c(C)cc(-c4noc(C(F)(F)F)n4)cc3C)c(F)c2)no1
• InChI: InChI=1S/C21H17F4N5O4/c1-10-6-13(17-28-20(34-30-17)21(23,24)25)7-11(2)16(10)31-4-5-32-19-15(22)8-14(9-26-19)18-27-12(3)33-29-18/h6-9H,4-5H2,1-3H3
• InChIKey: DBSJPMFTYYIEPM-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 109.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.39
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-5-fluoro-3-pyridinyl]-5-methyl-1,2,4-oxadiazole?

The IUPAC name of 3-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-5-fluoro-3-pyridinyl]-5-methyl-1,2,4-oxadiazole (CID 90449161) is 3-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-5-fluoro-3-pyridinyl]-5-methyl-1,2,4-oxadiazole.

What is the SMILES notation for 3-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-5-fluoro-3-pyridinyl]-5-methyl-1,2,4-oxadiazole?

The canonical SMILES for 3-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-5-fluoro-3-pyridinyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(-c2cnc(OCCOc3c(C)cc(-c4noc(C(F)(F)F)n4)cc3C)c(F)c2)no1.

What is the InChIKey of 3-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-5-fluoro-3-pyridinyl]-5-methyl-1,2,4-oxadiazole?

The InChIKey is DBSJPMFTYYIEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O4/c1-10-6-13(17-28-20(34-30-17)21(23,24)25)7-11(2)16(10)31-4-5-32-19-15(22)8-14(9-26-19)18-27-12(3)33-29-18/h6-9H,4-5H2,1-3H3.

What are the key properties of 3-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-5-fluoro-3-pyridinyl]-5-methyl-1,2,4-oxadiazole?

3-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-5-fluoro-3-pyridinyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 479.39 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-5-fluoro-3-pyridinyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 90449161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).