6-methyl-1-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]quinolin-4-one

C22H18F3N3O2 — CID 51364452

About 6-methyl-1-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]quinolin-4-one

6-methyl-1-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]quinolin-4-one (PubChem CID 51364452) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 6-methyl-1-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]quinolin-4-one.

Molecular Properties

• Compound Name: 6-methyl-1-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]quinolin-4-one
• PubChem CID: 51364452
• Molecular Formula: C22H18F3N3O2
• Molecular Weight: 413.40 g/mol
• Exact Mass: 413.14
• IUPAC Name: 6-methyl-1-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]quinolin-4-one
• SMILES: CCCn1cc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)c(=O)c2cc(C)ccc21
• InChI: InChI=1S/C22H18F3N3O2/c1-3-10-28-12-17(19(29)16-11-13(2)4-9-18(16)28)21-26-20(27-30-21)14-5-7-15(8-6-14)22(23,24)25/h4-9,11-12H,3,10H2,1-2H3
• InChIKey: CODKKHWDEJUDMZ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 60.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.40
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]quinolin-4-one?

The IUPAC name of 6-methyl-1-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]quinolin-4-one (CID 51364452) is 6-methyl-1-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]quinolin-4-one.

What is the SMILES notation for 6-methyl-1-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]quinolin-4-one?

The canonical SMILES for 6-methyl-1-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]quinolin-4-one is CCCn1cc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)c(=O)c2cc(C)ccc21.

What is the InChIKey of 6-methyl-1-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]quinolin-4-one?

The InChIKey is CODKKHWDEJUDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c1-3-10-28-12-17(19(29)16-11-13(2)4-9-18(16)28)21-26-20(27-30-21)14-5-7-15(8-6-14)22(23,24)25/h4-9,11-12H,3,10H2,1-2H3.

What are the key properties of 6-methyl-1-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]quinolin-4-one?

6-methyl-1-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]quinolin-4-one has a molecular weight of 413.40 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-1-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]quinolin-4-one is sourced from PubChem (CID 51364452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).