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

C36H30FN3O6 — CID 25125741

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

1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenacyloxycarbonylpiperidine-4-carboxylic acid (PubChem CID 25125741) has the molecular formula C36H30FN3O6 and a molecular weight of 619.65 g/mol. Its IUPAC name is 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenacyloxycarbonylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenacyloxycarbonylpiperidine-4-carboxylic acid
• PubChem CID: 25125741
• Molecular Formula: C36H30FN3O6
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.21
• IUPAC Name: 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenacyloxycarbonylpiperidine-4-carboxylic acid
• SMILES: O=C(COC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1)c1ccccc1
• InChI: InChI=1S/C36H30FN3O6/c37-30-21-28(15-16-29(30)25-7-3-1-4-8-25)33-38-32(39-46-33)27-13-11-24(12-14-27)22-40-19-17-36(18-20-40,34(42)43)35(44)45-23-31(41)26-9-5-2-6-10-26/h1-16,21H,17-20,22-23H2,(H,42,43)
• InChIKey: NXVRWCAZNNTCIC-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 122.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-phenacyloxycarbonylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenacyloxycarbonylpiperidine-4-carboxylic acid (CID 25125741) is 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenacyloxycarbonylpiperidine-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-phenacyloxycarbonylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenacyloxycarbonylpiperidine-4-carboxylic acid is O=C(COC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1)c1ccccc1.

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

The InChIKey is NXVRWCAZNNTCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN3O6/c37-30-21-28(15-16-29(30)25-7-3-1-4-8-25)33-38-32(39-46-33)27-13-11-24(12-14-27)22-40-19-17-36(18-20-40,34(42)43)35(44)45-23-31(41)26-9-5-2-6-10-26/h1-16,21H,17-20,22-23H2,(H,42,43).

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

1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenacyloxycarbonylpiperidine-4-carboxylic acid has a molecular weight of 619.65 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-phenacyloxycarbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 25125741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).