6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one

C24H15F4N3O2 — CID 137472358

About 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one (PubChem CID 137472358) has the molecular formula C24H15F4N3O2 and a molecular weight of 453.40 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one
• PubChem CID: 137472358
• Molecular Formula: C24H15F4N3O2
• Molecular Weight: 453.40 g/mol
• Exact Mass: 453.11
• IUPAC Name: 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one
• SMILES: O=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1c1ccccc1-c1cccc(C(F)F)c1
• InChI: InChI=1S/C24H15F4N3O2/c25-20(26)14-5-3-4-13(10-14)17-6-1-2-7-19(17)31-12-16-9-8-15(11-18(16)24(31)32)22-29-30-23(33-22)21(27)28/h1-11,20-21H,12H2
• InChIKey: WTWGSGTYNPFCTP-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.40
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one?

The IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one (CID 137472358) is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one.

What is the SMILES notation for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one?

The canonical SMILES for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one is O=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1c1ccccc1-c1cccc(C(F)F)c1.

What is the InChIKey of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one?

The InChIKey is WTWGSGTYNPFCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F4N3O2/c25-20(26)14-5-3-4-13(10-14)17-6-1-2-7-19(17)31-12-16-9-8-15(11-18(16)24(31)32)22-29-30-23(33-22)21(27)28/h1-11,20-21H,12H2.

What are the key properties of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one?

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one has a molecular weight of 453.40 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 137472358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).