2-[3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]phenyl]phenoxy]acetonitrile

C25H16F2N4O3 — CID 137472345

About 2-[3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]phenyl]phenoxy]acetonitrile

2-[3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]phenyl]phenoxy]acetonitrile (PubChem CID 137472345) has the molecular formula C25H16F2N4O3 and a molecular weight of 458.42 g/mol. Its IUPAC name is 2-[3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]phenyl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]phenyl]phenoxy]acetonitrile
• PubChem CID: 137472345
• Molecular Formula: C25H16F2N4O3
• Molecular Weight: 458.42 g/mol
• Exact Mass: 458.12
• IUPAC Name: 2-[3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]phenyl]phenoxy]acetonitrile
• SMILES: N#CCOc1cccc(-c2ccccc2N2Cc3ccc(-c4nnc(C(F)F)o4)cc3C2=O)c1
• InChI: InChI=1S/C25H16F2N4O3/c26-22(27)24-30-29-23(34-24)16-8-9-17-14-31(25(32)20(17)13-16)21-7-2-1-6-19(21)15-4-3-5-18(12-15)33-11-10-28/h1-9,12-13,22H,11,14H2
• InChIKey: HIBPQXRHHYRIAJ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 92.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.42
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]phenyl]phenoxy]acetonitrile (CID 137472345) is 2-[3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]phenyl]phenoxy]acetonitrile.

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

The canonical SMILES for 2-[3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]phenyl]phenoxy]acetonitrile is N#CCOc1cccc(-c2ccccc2N2Cc3ccc(-c4nnc(C(F)F)o4)cc3C2=O)c1.

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

The InChIKey is HIBPQXRHHYRIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N4O3/c26-22(27)24-30-29-23(34-24)16-8-9-17-14-31(25(32)20(17)13-16)21-7-2-1-6-19(21)15-4-3-5-18(12-15)33-11-10-28/h1-9,12-13,22H,11,14H2.

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

2-[3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]phenyl]phenoxy]acetonitrile has a molecular weight of 458.42 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]phenyl]phenoxy]acetonitrile is sourced from PubChem (CID 137472345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).