1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylpiperidine-4-carboxylic acid

C37H32FN3O7 — CID 25126399

About 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylpiperidine-4-carboxylic acid

1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylpiperidine-4-carboxylic acid (PubChem CID 25126399) has the molecular formula C37H32FN3O7 and a molecular weight of 649.68 g/mol. Its IUPAC name is 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylpiperidine-4-carboxylic acid
• PubChem CID: 25126399
• Molecular Formula: C37H32FN3O7
• Molecular Weight: 649.68 g/mol
• Exact Mass: 649.22
• IUPAC Name: 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylpiperidine-4-carboxylic acid
• SMILES: COc1ccc(C(=O)COC(=O)C2(C(=O)O)CCN(Cc3ccc(-c4noc(-c5ccc(-c6ccccc6)c(F)c5)n4)cc3)CC2)cc1
• InChI: InChI=1S/C37H32FN3O7/c1-46-29-14-11-26(12-15-29)32(42)23-47-36(45)37(35(43)44)17-19-41(20-18-37)22-24-7-9-27(10-8-24)33-39-34(48-40-33)28-13-16-30(31(38)21-28)25-5-3-2-4-6-25/h2-16,21H,17-20,22-23H2,1H3,(H,43,44)
• InChIKey: WUSHLADEKSRGCJ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 132.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.68
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylpiperidine-4-carboxylic acid (CID 25126399) is 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylpiperidine-4-carboxylic acid is COc1ccc(C(=O)COC(=O)C2(C(=O)O)CCN(Cc3ccc(-c4noc(-c5ccc(-c6ccccc6)c(F)c5)n4)cc3)CC2)cc1.

What is the InChIKey of 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylpiperidine-4-carboxylic acid?

The InChIKey is WUSHLADEKSRGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32FN3O7/c1-46-29-14-11-26(12-15-29)32(42)23-47-36(45)37(35(43)44)17-19-41(20-18-37)22-24-7-9-27(10-8-24)33-39-34(48-40-33)28-13-16-30(31(38)21-28)25-5-3-2-4-6-25/h2-16,21H,17-20,22-23H2,1H3,(H,43,44).

What are the key properties of 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylpiperidine-4-carboxylic acid?

1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylpiperidine-4-carboxylic acid has a molecular weight of 649.68 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 25126399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).