3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C23H20F3N3O3 — CID 162667897

About 3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 162667897) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
• PubChem CID: 162667897
• Molecular Formula: C23H20F3N3O3
• Molecular Weight: 443.43 g/mol
• Exact Mass: 443.15
• IUPAC Name: 3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
• SMILES: Cc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cc(-c2ccccc2)no1
• InChI: InChI=1S/C23H20F3N3O3/c1-14-11-17(21-27-22(32-29-21)23(24,25)26)12-15(2)20(14)30-10-6-9-18-13-19(28-31-18)16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10H2,1-2H3
• InChIKey: QVODEGYORFICRU-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 74.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.43
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?

The IUPAC name of 3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 162667897) is 3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

What is the SMILES notation for 3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?

The canonical SMILES for 3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cc(-c2ccccc2)no1.

What is the InChIKey of 3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?

The InChIKey is QVODEGYORFICRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c1-14-11-17(21-27-22(32-29-21)23(24,25)26)12-15(2)20(14)30-10-6-9-18-13-19(28-31-18)16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10H2,1-2H3.

What are the key properties of 3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?

3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 443.43 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 162667897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).