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

C22H9Cl3F4N4O2 — CID 87723774

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

3-chloro-5-[6-chloro-3-[[5-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile (PubChem CID 87723774) has the molecular formula C22H9Cl3F4N4O2 and a molecular weight of 543.69 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-3-[[5-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[6-chloro-3-[[5-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
• PubChem CID: 87723774
• Molecular Formula: C22H9Cl3F4N4O2
• Molecular Weight: 543.69 g/mol
• Exact Mass: 541.97
• IUPAC Name: 3-chloro-5-[6-chloro-3-[[5-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
• SMILES: N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4ccc(C(F)(F)F)nc4Cl)o3)c2F)c1
• InChI: InChI=1S/C22H9Cl3F4N4O2/c23-12-5-10(9-30)6-13(8-12)34-19-15(24)3-1-11(18(19)26)7-17-32-33-21(35-17)14-2-4-16(22(27,28)29)31-20(14)25/h1-6,8H,7H2
• InChIKey: RILPERKYHLZCCH-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 84.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	7.50
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-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?

The IUPAC name of 3-chloro-5-[6-chloro-3-[[5-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile (CID 87723774) is 3-chloro-5-[6-chloro-3-[[5-[2-chloro-6-(trifluoromethyl)-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-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?

The canonical SMILES for 3-chloro-5-[6-chloro-3-[[5-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4ccc(C(F)(F)F)nc4Cl)o3)c2F)c1.

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

The InChIKey is RILPERKYHLZCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H9Cl3F4N4O2/c23-12-5-10(9-30)6-13(8-12)34-19-15(24)3-1-11(18(19)26)7-17-32-33-21(35-17)14-2-4-16(22(27,28)29)31-20(14)25/h1-6,8H,7H2.

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

3-chloro-5-[6-chloro-3-[[5-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile has a molecular weight of 543.69 g/mol, XLogP of 7.50, 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-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile is sourced from PubChem (CID 87723774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).