[4-carboxyoxy-1-[[4-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate

C28H24FN3O7 — CID 90450438

About [4-carboxyoxy-1-[[4-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate

[4-carboxyoxy-1-[[4-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate (PubChem CID 90450438) has the molecular formula C28H24FN3O7 and a molecular weight of 533.51 g/mol. Its IUPAC name is [4-carboxyoxy-1-[[4-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-carboxyoxy-1-[[4-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
• PubChem CID: 90450438
• Molecular Formula: C28H24FN3O7
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.16
• IUPAC Name: [4-carboxyoxy-1-[[4-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
• SMILES: O=C(O)OC1(OC(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccc(F)cc5)cc4)n3)cc2)CC1
• InChI: InChI=1S/C28H24FN3O7/c29-23-11-9-20(10-12-23)19-5-7-22(8-6-19)25-30-24(31-39-25)21-3-1-18(2-4-21)17-32-15-13-28(14-16-32,37-26(33)34)38-27(35)36/h1-12H,13-17H2,(H,33,34)(H,35,36)
• InChIKey: IYKVXFJLIRQQLW-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?

The IUPAC name of [4-carboxyoxy-1-[[4-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate (CID 90450438) is [4-carboxyoxy-1-[[4-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate.

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

The canonical SMILES for [4-carboxyoxy-1-[[4-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate is O=C(O)OC1(OC(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccc(F)cc5)cc4)n3)cc2)CC1.

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

The InChIKey is IYKVXFJLIRQQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O7/c29-23-11-9-20(10-12-23)19-5-7-22(8-6-19)25-30-24(31-39-25)21-3-1-18(2-4-21)17-32-15-13-28(14-16-32,37-26(33)34)38-27(35)36/h1-12H,13-17H2,(H,33,34)(H,35,36).

What are the key properties of [4-carboxyoxy-1-[[4-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?

[4-carboxyoxy-1-[[4-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate has a molecular weight of 533.51 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-carboxyoxy-1-[[4-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 90450438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).