[3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-yl] 2,2-dimethylpropanoate

C24H22Cl3F3N2O3 — CID 174732464

About [3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-yl] 2,2-dimethylpropanoate

[3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-yl] 2,2-dimethylpropanoate (PubChem CID 174732464) has the molecular formula C24H22Cl3F3N2O3 and a molecular weight of 549.80 g/mol. Its IUPAC name is [3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 174732464
• Molecular Formula: C24H22Cl3F3N2O3
• Molecular Weight: 549.80 g/mol
• Exact Mass: 548.06
• IUPAC Name: [3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OC1(c2ccc(C3=NO[C@@](c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)CNC1
• InChI: InChI=1S/C24H22Cl3F3N2O3/c1-21(2,3)20(33)34-22(11-31-12-22)14-6-4-13(5-7-14)18-10-23(35-32-18,24(28,29)30)15-8-16(25)19(27)17(26)9-15/h4-9,31H,10-12H2,1-3H3/t23-/m0/s1
• InChIKey: WKVQEBIMOZIEQJ-QHCPKHFHSA-N
• XLogP: 6.62
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.80
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-yl] 2,2-dimethylpropanoate (CID 174732464) is [3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-yl] 2,2-dimethylpropanoate.

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

The canonical SMILES for [3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1(c2ccc(C3=NO[C@@](c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)CNC1.

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

The InChIKey is WKVQEBIMOZIEQJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22Cl3F3N2O3/c1-21(2,3)20(33)34-22(11-31-12-22)14-6-4-13(5-7-14)18-10-23(35-32-18,24(28,29)30)15-8-16(25)19(27)17(26)9-15/h4-9,31H,10-12H2,1-3H3/t23-/m0/s1.

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

[3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-yl] 2,2-dimethylpropanoate has a molecular weight of 549.80 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174732464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).