[4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] phenacyl carbonate

C36H30FN3O8 — CID 90450307

About [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] phenacyl carbonate

[4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] phenacyl carbonate (PubChem CID 90450307) has the molecular formula C36H30FN3O8 and a molecular weight of 651.65 g/mol. Its IUPAC name is [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] phenacyl carbonate.

Molecular Properties

• Compound Name: [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] phenacyl carbonate
• PubChem CID: 90450307
• Molecular Formula: C36H30FN3O8
• Molecular Weight: 651.65 g/mol
• Exact Mass: 651.20
• IUPAC Name: [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] phenacyl carbonate
• SMILES: O=C(O)OC1(OC(=O)OCC(=O)c2ccccc2)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
• InChI: InChI=1S/C36H30FN3O8/c37-30-21-28(15-16-29(30)25-7-3-1-4-8-25)33-38-32(39-48-33)27-13-11-24(12-14-27)22-40-19-17-36(18-20-40,46-34(42)43)47-35(44)45-23-31(41)26-9-5-2-6-10-26/h1-16,21H,17-20,22-23H2,(H,42,43)
• InChIKey: CTPHQJRPPKOJKK-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 141.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.65
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] phenacyl carbonate?

The IUPAC name of [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] phenacyl carbonate (CID 90450307) is [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] phenacyl carbonate.

What is the SMILES notation for [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] phenacyl carbonate?

The canonical SMILES for [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] phenacyl carbonate is O=C(O)OC1(OC(=O)OCC(=O)c2ccccc2)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1.

What is the InChIKey of [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] phenacyl carbonate?

The InChIKey is CTPHQJRPPKOJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN3O8/c37-30-21-28(15-16-29(30)25-7-3-1-4-8-25)33-38-32(39-48-33)27-13-11-24(12-14-27)22-40-19-17-36(18-20-40,46-34(42)43)47-35(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 [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] phenacyl carbonate?

[4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] phenacyl carbonate has a molecular weight of 651.65 g/mol, XLogP of 7.23, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] phenacyl carbonate is sourced from PubChem (CID 90450307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).