3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-3H-isoindol-1-one

C22H20F3N3O3 — CID 170942144

About 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-3H-isoindol-1-one

3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-3H-isoindol-1-one (PubChem CID 170942144) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-3H-isoindol-1-one
• PubChem CID: 170942144
• Molecular Formula: C22H20F3N3O3
• Molecular Weight: 431.41 g/mol
• Exact Mass: 431.15
• IUPAC Name: 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-3H-isoindol-1-one
• SMILES: Cc1nnc(-c2ccc(C3c4ccccc4C(=O)N3C(C(C)(C)O)C(F)(F)F)cc2)o1
• InChI: InChI=1S/C22H20F3N3O3/c1-12-26-27-18(31-12)14-10-8-13(9-11-14)17-15-6-4-5-7-16(15)19(29)28(17)20(21(2,3)30)22(23,24)25/h4-11,17,20,30H,1-3H3
• InChIKey: WEPMKOSQOKJAMV-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.41
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-3H-isoindol-1-one?

The IUPAC name of 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-3H-isoindol-1-one (CID 170942144) is 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-3H-isoindol-1-one.

What is the SMILES notation for 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-3H-isoindol-1-one?

The canonical SMILES for 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-3H-isoindol-1-one is Cc1nnc(-c2ccc(C3c4ccccc4C(=O)N3C(C(C)(C)O)C(F)(F)F)cc2)o1.

What is the InChIKey of 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-3H-isoindol-1-one?

The InChIKey is WEPMKOSQOKJAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-12-26-27-18(31-12)14-10-8-13(9-11-14)17-15-6-4-5-7-16(15)19(29)28(17)20(21(2,3)30)22(23,24)25/h4-11,17,20,30H,1-3H3.

What are the key properties of 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-3H-isoindol-1-one?

3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-3H-isoindol-1-one has a molecular weight of 431.41 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 170942144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).