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

C21H10Cl3FN4O2 — CID 25129358

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

3-chloro-5-[6-chloro-3-[[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile (PubChem CID 25129358) has the molecular formula C21H10Cl3FN4O2 and a molecular weight of 475.69 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-3-[[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[6-chloro-3-[[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
• PubChem CID: 25129358
• Molecular Formula: C21H10Cl3FN4O2
• Molecular Weight: 475.69 g/mol
• Exact Mass: 473.99
• IUPAC Name: 3-chloro-5-[6-chloro-3-[[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
• SMILES: N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4ccc(Cl)nc4)o3)c2F)c1
• InChI: InChI=1S/C21H10Cl3FN4O2/c22-14-5-11(9-26)6-15(8-14)30-20-16(23)3-1-12(19(20)25)7-18-28-29-21(31-18)13-2-4-17(24)27-10-13/h1-6,8,10H,7H2
• InChIKey: GLTFPPXZFHSSRD-UHFFFAOYSA-N
• XLogP: 6.49
• 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	475.69
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-chloro-5-[6-chloro-3-[[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile (CID 25129358) is 3-chloro-5-[6-chloro-3-[[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile.

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

The canonical SMILES for 3-chloro-5-[6-chloro-3-[[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4ccc(Cl)nc4)o3)c2F)c1.

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

The InChIKey is GLTFPPXZFHSSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl3FN4O2/c22-14-5-11(9-26)6-15(8-14)30-20-16(23)3-1-12(19(20)25)7-18-28-29-21(31-18)13-2-4-17(24)27-10-13/h1-6,8,10H,7H2.

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

3-chloro-5-[6-chloro-3-[[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile has a molecular weight of 475.69 g/mol, XLogP of 6.49, 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-3-[[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile is sourced from PubChem (CID 25129358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).