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

C33H34FN3O7 — CID 90450416

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

[4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] pentyl carbonate (PubChem CID 90450416) has the molecular formula C33H34FN3O7 and a molecular weight of 603.65 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] pentyl 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] pentyl carbonate
• PubChem CID: 90450416
• Molecular Formula: C33H34FN3O7
• Molecular Weight: 603.65 g/mol
• Exact Mass: 603.24
• IUPAC Name: [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] pentyl carbonate
• SMILES: CCCCCOC(=O)OC1(OC(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
• InChI: InChI=1S/C33H34FN3O7/c1-2-3-7-20-41-32(40)43-33(42-31(38)39)16-18-37(19-17-33)22-23-10-12-25(13-11-23)29-35-30(44-36-29)26-14-15-27(28(34)21-26)24-8-5-4-6-9-24/h4-6,8-15,21H,2-3,7,16-20,22H2,1H3,(H,38,39)
• InChIKey: QKJKBVBYSFHOAO-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 124.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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] pentyl 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] pentyl carbonate (CID 90450416) is [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] pentyl 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] pentyl 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] pentyl carbonate is CCCCCOC(=O)OC1(OC(=O)O)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] pentyl carbonate?

The InChIKey is QKJKBVBYSFHOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O7/c1-2-3-7-20-41-32(40)43-33(42-31(38)39)16-18-37(19-17-33)22-23-10-12-25(13-11-23)29-35-30(44-36-29)26-14-15-27(28(34)21-26)24-8-5-4-6-9-24/h4-6,8-15,21H,2-3,7,16-20,22H2,1H3,(H,38,39).

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] pentyl carbonate?

[4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] pentyl carbonate has a molecular weight of 603.65 g/mol, XLogP of 7.54, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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] pentyl carbonate is sourced from PubChem (CID 90450416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).