1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one

C24H20Cl2F6N2O3 — CID 123872609

About 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one

1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one (PubChem CID 123872609) has the molecular formula C24H20Cl2F6N2O3 and a molecular weight of 569.33 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]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one
• PubChem CID: 123872609
• Molecular Formula: C24H20Cl2F6N2O3
• Molecular Weight: 569.33 g/mol
• Exact Mass: 568.08
• IUPAC Name: 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one
• SMILES: CC(C)C(=O)N1CC(O)(c2ccc(C3=CC(c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)ON3)cc2)C1
• InChI: InChI=1S/C24H20Cl2F6N2O3/c1-12(2)20(35)34-10-21(36,11-34)14-5-3-13(4-6-14)18-9-22(37-33-18,24(30,31)32)15-7-16(23(27,28)29)19(26)17(25)8-15/h3-9,12,33,36H,10-11H2,1-2H3
• InChIKey: UYROIOPBTFNBJV-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.33
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one (CID 123872609) is 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one.

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]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC(O)(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]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one?

The InChIKey is UYROIOPBTFNBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F6N2O3/c1-12(2)20(35)34-10-21(36,11-34)14-5-3-13(4-6-14)18-9-22(37-33-18,24(30,31)32)15-7-16(23(27,28)29)19(26)17(25)8-15/h3-9,12,33,36H,10-11H2,1-2H3.

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]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one?

1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one has a molecular weight of 569.33 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 123872609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).