5-[1-[(4-bromophenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;oxalic acid

C21H17BrF3N3O5 — CID 71784154

About 5-[1-[(4-bromophenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;oxalic acid

5-[1-[(4-bromophenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;oxalic acid (PubChem CID 71784154) has the molecular formula C21H17BrF3N3O5 and a molecular weight of 528.28 g/mol. Its IUPAC name is 5-[1-[(4-bromophenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;oxalic acid.

Molecular Properties

• Compound Name: 5-[1-[(4-bromophenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;oxalic acid
• PubChem CID: 71784154
• Molecular Formula: C21H17BrF3N3O5
• Molecular Weight: 528.28 g/mol
• Exact Mass: 527.03
• IUPAC Name: 5-[1-[(4-bromophenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;oxalic acid
• SMILES: FC(F)(F)c1cccc(-c2noc(C3CN(Cc4ccc(Br)cc4)C3)n2)c1.O=C(O)C(=O)O
• InChI: InChI=1S/C19H15BrF3N3O.C2H2O4/c20-16-6-4-12(5-7-16)9-26-10-14(11-26)18-24-17(25-27-18)13-2-1-3-15(8-13)19(21,22)23;3-1(4)2(5)6/h1-8,14H,9-11H2;(H,3,4)(H,5,6)
• InChIKey: OSNOZERNAOIXII-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.28
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-bromophenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;oxalic acid?

The IUPAC name of 5-[1-[(4-bromophenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;oxalic acid (CID 71784154) is 5-[1-[(4-bromophenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;oxalic acid.

What is the SMILES notation for 5-[1-[(4-bromophenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;oxalic acid?

The canonical SMILES for 5-[1-[(4-bromophenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;oxalic acid is FC(F)(F)c1cccc(-c2noc(C3CN(Cc4ccc(Br)cc4)C3)n2)c1.O=C(O)C(=O)O.

What is the InChIKey of 5-[1-[(4-bromophenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;oxalic acid?

The InChIKey is OSNOZERNAOIXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3N3O.C2H2O4/c20-16-6-4-12(5-7-16)9-26-10-14(11-26)18-24-17(25-27-18)13-2-1-3-15(8-13)19(21,22)23;3-1(4)2(5)6/h1-8,14H,9-11H2;(H,3,4)(H,5,6).

What are the key properties of 5-[1-[(4-bromophenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;oxalic acid?

5-[1-[(4-bromophenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;oxalic acid has a molecular weight of 528.28 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(4-bromophenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;oxalic acid is sourced from PubChem (CID 71784154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).