cyclohexylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate

C36H37FN4O8 — CID 90450080

About cyclohexylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate

cyclohexylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate (PubChem CID 90450080) has the molecular formula C36H37FN4O8 and a molecular weight of 672.71 g/mol. Its IUPAC name is cyclohexylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate.

Molecular Properties

• Compound Name: cyclohexylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate
• PubChem CID: 90450080
• Molecular Formula: C36H37FN4O8
• Molecular Weight: 672.71 g/mol
• Exact Mass: 672.26
• IUPAC Name: cyclohexylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate
• SMILES: COC(=O)OC1(OC(=O)OC(=O)NC2CCCCC2)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
• InChI: InChI=1S/C36H37FN4O8/c1-45-34(43)47-36(48-35(44)46-33(42)38-28-10-6-3-7-11-28)18-20-41(21-19-36)23-24-12-14-26(15-13-24)31-39-32(49-40-31)27-16-17-29(30(37)22-27)25-8-4-2-5-9-25/h2,4-5,8-9,12-17,22,28H,3,6-7,10-11,18-21,23H2,1H3,(H,38,42)
• InChIKey: BEXOQNUVWZZNRU-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 142.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.71
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of cyclohexylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate (CID 90450080) is cyclohexylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate.

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

The canonical SMILES for cyclohexylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate is COC(=O)OC1(OC(=O)OC(=O)NC2CCCCC2)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1.

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

The InChIKey is BEXOQNUVWZZNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN4O8/c1-45-34(43)47-36(48-35(44)46-33(42)38-28-10-6-3-7-11-28)18-20-41(21-19-36)23-24-12-14-26(15-13-24)31-39-32(49-40-31)27-16-17-29(30(37)22-27)25-8-4-2-5-9-25/h2,4-5,8-9,12-17,22,28H,3,6-7,10-11,18-21,23H2,1H3,(H,38,42).

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

cyclohexylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate has a molecular weight of 672.71 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate is sourced from PubChem (CID 90450080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).