3-chloro-5-[6-chloro-2-fluoro-3-[[5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile

C22H13Cl2FN4O2 — CID 25129360

About 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile

3-chloro-5-[6-chloro-2-fluoro-3-[[5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile (PubChem CID 25129360) has the molecular formula C22H13Cl2FN4O2 and a molecular weight of 455.28 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
• PubChem CID: 25129360
• Molecular Formula: C22H13Cl2FN4O2
• Molecular Weight: 455.28 g/mol
• Exact Mass: 454.04
• IUPAC Name: 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
• SMILES: Cc1ccc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)cn1
• InChI: InChI=1S/C22H13Cl2FN4O2/c1-12-2-3-15(11-27-12)22-29-28-19(31-22)8-14-4-5-18(24)21(20(14)25)30-17-7-13(10-26)6-16(23)9-17/h2-7,9,11H,8H2,1H3
• InChIKey: REIROBHXBNKWJK-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 84.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.28
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?

The IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile (CID 25129360) is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile.

What is the SMILES notation for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?

The canonical SMILES for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile is Cc1ccc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)cn1.

What is the InChIKey of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?

The InChIKey is REIROBHXBNKWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2FN4O2/c1-12-2-3-15(11-27-12)22-29-28-19(31-22)8-14-4-5-18(24)21(20(14)25)30-17-7-13(10-26)6-16(23)9-17/h2-7,9,11H,8H2,1H3.

What are the key properties of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?

3-chloro-5-[6-chloro-2-fluoro-3-[[5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile has a molecular weight of 455.28 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile is sourced from PubChem (CID 25129360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).