methyl 5-[[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methyl]furan-2-carboxylate;oxalic acid

C21H18F3N3O8 — CID 71784160

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

methyl 5-[[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methyl]furan-2-carboxylate;oxalic acid (PubChem CID 71784160) has the molecular formula C21H18F3N3O8 and a molecular weight of 497.38 g/mol. Its IUPAC name is methyl 5-[[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methyl]furan-2-carboxylate;oxalic acid.

Molecular Properties

• Compound Name: methyl 5-[[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methyl]furan-2-carboxylate;oxalic acid
• PubChem CID: 71784160
• Molecular Formula: C21H18F3N3O8
• Molecular Weight: 497.38 g/mol
• Exact Mass: 497.10
• IUPAC Name: methyl 5-[[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methyl]furan-2-carboxylate;oxalic acid
• SMILES: COC(=O)c1ccc(CN2CC(c3nc(-c4cccc(C(F)(F)F)c4)no3)C2)o1.O=C(O)C(=O)O
• InChI: InChI=1S/C19H16F3N3O4.C2H2O4/c1-27-18(26)15-6-5-14(28-15)10-25-8-12(9-25)17-23-16(24-29-17)11-3-2-4-13(7-11)19(20,21)22;3-1(4)2(5)6/h2-7,12H,8-10H2,1H3;(H,3,4)(H,5,6)
• InChIKey: RRXRMBYTBCFHBL-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 156.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.38
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 5-[[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methyl]furan-2-carboxylate;oxalic acid (CID 71784160) is methyl 5-[[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methyl]furan-2-carboxylate;oxalic acid.

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

The canonical SMILES for methyl 5-[[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methyl]furan-2-carboxylate;oxalic acid is COC(=O)c1ccc(CN2CC(c3nc(-c4cccc(C(F)(F)F)c4)no3)C2)o1.O=C(O)C(=O)O.

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

The InChIKey is RRXRMBYTBCFHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4.C2H2O4/c1-27-18(26)15-6-5-14(28-15)10-25-8-12(9-25)17-23-16(24-29-17)11-3-2-4-13(7-11)19(20,21)22;3-1(4)2(5)6/h2-7,12H,8-10H2,1H3;(H,3,4)(H,5,6).

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

methyl 5-[[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methyl]furan-2-carboxylate;oxalic acid has a molecular weight of 497.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methyl]furan-2-carboxylate;oxalic acid is sourced from PubChem (CID 71784160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).