1-[3-hydroxy-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylpropan-1-one

C23H20Cl3F3N2O3 — CID 56650298

About 1-[3-hydroxy-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylpropan-1-one

1-[3-hydroxy-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylpropan-1-one (PubChem CID 56650298) has the molecular formula C23H20Cl3F3N2O3 and a molecular weight of 535.78 g/mol. Its IUPAC name is 1-[3-hydroxy-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-hydroxy-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylpropan-1-one
• PubChem CID: 56650298
• Molecular Formula: C23H20Cl3F3N2O3
• Molecular Weight: 535.78 g/mol
• Exact Mass: 534.05
• IUPAC Name: 1-[3-hydroxy-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylpropan-1-one
• SMILES: CC(C)C(=O)N1CC(O)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
• InChI: InChI=1S/C23H20Cl3F3N2O3/c1-12(2)20(32)31-10-21(33,11-31)14-5-3-13(4-6-14)18-9-22(34-30-18,23(27,28)29)15-7-16(24)19(26)17(25)8-15/h3-8,12,33H,9-11H2,1-2H3
• InChIKey: HYJSPCOGIBUNQD-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.78
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-hydroxy-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylpropan-1-one (CID 56650298) is 1-[3-hydroxy-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylpropan-1-one.

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

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

What is the InChIKey of 1-[3-hydroxy-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylpropan-1-one?

The InChIKey is HYJSPCOGIBUNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3F3N2O3/c1-12(2)20(32)31-10-21(33,11-31)14-5-3-13(4-6-14)18-9-22(34-30-18,23(27,28)29)15-7-16(24)19(26)17(25)8-15/h3-8,12,33H,9-11H2,1-2H3.

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

1-[3-hydroxy-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylpropan-1-one has a molecular weight of 535.78 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-hydroxy-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 56650298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).