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

C21H10Cl2F4N4O3 — CID 87723641

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

3-chloro-5-[6-chloro-2-fluoro-3-[[5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile (PubChem CID 87723641) has the molecular formula C21H10Cl2F4N4O3 and a molecular weight of 513.23 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
• PubChem CID: 87723641
• Molecular Formula: C21H10Cl2F4N4O3
• Molecular Weight: 513.23 g/mol
• Exact Mass: 512.01
• IUPAC Name: 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
• SMILES: Cc1nc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)c(C(F)(F)F)o1
• InChI: InChI=1S/C21H10Cl2F4N4O3/c1-9-29-17(19(32-9)21(25,26)27)20-31-30-15(34-20)6-11-2-3-14(23)18(16(11)24)33-13-5-10(8-28)4-12(22)7-13/h2-5,7H,6H2,1H3
• InChIKey: AHCPPENPHGMYEY-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 97.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.23
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile (CID 87723641) is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile.

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

The canonical SMILES for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile is Cc1nc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)c(C(F)(F)F)o1.

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

The InChIKey is AHCPPENPHGMYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2F4N4O3/c1-9-29-17(19(32-9)21(25,26)27)20-31-30-15(34-20)6-11-2-3-14(23)18(16(11)24)33-13-5-10(8-28)4-12(22)7-13/h2-5,7H,6H2,1H3.

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

3-chloro-5-[6-chloro-2-fluoro-3-[[5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile has a molecular weight of 513.23 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile is sourced from PubChem (CID 87723641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).