6-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one

C22H19F4N3O3 — CID 163382341

About 6-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one

6-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one (PubChem CID 163382341) has the molecular formula C22H19F4N3O3 and a molecular weight of 449.40 g/mol. Its IUPAC name is 6-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one
• PubChem CID: 163382341
• Molecular Formula: C22H19F4N3O3
• Molecular Weight: 449.40 g/mol
• Exact Mass: 449.14
• IUPAC Name: 6-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one
• SMILES: Cc1nnc(-c2ccc(-c3c(F)ccc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1
• InChI: InChI=1S/C22H19F4N3O3/c1-11-27-28-18(32-11)13-6-4-12(5-7-13)16-15(23)9-8-14-10-29(19(30)17(14)16)20(21(2,3)31)22(24,25)26/h4-9,20,31H,10H2,1-3H3/t20-/m0/s1
• InChIKey: NKIBPHZMQISMHY-FQEVSTJZSA-N
• XLogP: 4.51
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.40
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one?

The IUPAC name of 6-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one (CID 163382341) is 6-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one.

What is the SMILES notation for 6-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one?

The canonical SMILES for 6-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one is Cc1nnc(-c2ccc(-c3c(F)ccc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1.

What is the InChIKey of 6-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one?

The InChIKey is NKIBPHZMQISMHY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19F4N3O3/c1-11-27-28-18(32-11)13-6-4-12(5-7-13)16-15(23)9-8-14-10-29(19(30)17(14)16)20(21(2,3)31)22(24,25)26/h4-9,20,31H,10H2,1-3H3/t20-/m0/s1.

What are the key properties of 6-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one?

6-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one has a molecular weight of 449.40 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 163382341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).