1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone

C22H16Cl2F6N2O2 — CID 123383690

About 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone

1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone (PubChem CID 123383690) has the molecular formula C22H16Cl2F6N2O2 and a molecular weight of 525.28 g/mol. Its IUPAC name is 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone
• PubChem CID: 123383690
• Molecular Formula: C22H16Cl2F6N2O2
• Molecular Weight: 525.28 g/mol
• Exact Mass: 524.05
• IUPAC Name: 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone
• SMILES: CC(=O)N1CC(c2ccc(C3=CC(c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)ON3)cc2)C1
• InChI: InChI=1S/C22H16Cl2F6N2O2/c1-11(33)32-9-14(10-32)12-2-4-13(5-3-12)18-8-20(34-31-18,22(28,29)30)15-6-16(21(25,26)27)19(24)17(23)7-15/h2-8,14,31H,9-10H2,1H3
• InChIKey: HINMCXCVKGNRQA-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.28
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone?

The IUPAC name of 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone (CID 123383690) is 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone is CC(=O)N1CC(c2ccc(C3=CC(c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)ON3)cc2)C1.

What is the InChIKey of 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone?

The InChIKey is HINMCXCVKGNRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F6N2O2/c1-11(33)32-9-14(10-32)12-2-4-13(5-3-12)18-8-20(34-31-18,22(28,29)30)15-6-16(21(25,26)27)19(24)17(23)7-15/h2-8,14,31H,9-10H2,1H3.

What are the key properties of 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone?

1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone has a molecular weight of 525.28 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 123383690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).