1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3S)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3R)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate

C₆₅H₅₂F₃N₉O₁₄ — CID 158739297

About 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3S)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3R)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate

1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3S)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3R)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate (PubChem CID 158739297) has the molecular formula C₆₅H₅₂F₃N₉O₁₄ and a molecular weight of 1240.17 g/mol. Its IUPAC name is 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3S)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3R)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate.

Molecular Properties

• Compound Name: 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3S)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3R)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
• PubChem CID: 158739297
• Molecular Formula: C₆₅H₅₂F₃N₉O₁₄
• Molecular Weight: 1240.17 g/mol
• Exact Mass: 1239.36
• IUPAC Name: 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3S)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3R)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
• SMILES: Cc1ccc(C(C)OC(=O)NC(=O)c2cccc(-c3noc(-c4ccccc4F)n3)c2)cc1.O=C(NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1)O[C@@H]1CCOC1.O=C(NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1)O[C@H]1CCOC1
• InChI: InChI=1S/C25H20FN3O4.2C20H16FN3O5/c1-15-10-12-17(13-11-15)16(2)32-25(31)28-23(30)19-7-5-6-18(14-19)22-27-24(33-29-22)20-8-3-4-9-21(20)26;2*21-16-7-2-1-6-15(16)19-22-17(24-29-19)12-4-3-5-13(10-12)18(25)23-20(26)28-14-8-9-27-11-14/h3-14,16H,1-2H3,(H,28,30,31);2*1-7,10,14H,8-9,11H2,(H,23,25,26)/t;2*14-/m.10/s1
• InChIKey: IMBUCWOSBMCMQM-QZCYTAHUSA-N
• XLogP: 11.87
• TPSA: 301.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.17
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3S)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3R)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?

The IUPAC name of 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3S)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3R)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate (CID 158739297) is 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3S)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3R)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate.

What is the SMILES notation for 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3S)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3R)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?

The canonical SMILES for 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3S)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3R)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate is Cc1ccc(C(C)OC(=O)NC(=O)c2cccc(-c3noc(-c4ccccc4F)n3)c2)cc1.O=C(NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1)O[C@@H]1CCOC1.O=C(NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1)O[C@H]1CCOC1.

What is the InChIKey of 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3S)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3R)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?

The InChIKey is IMBUCWOSBMCMQM-QZCYTAHUSA-N. The full InChI is InChI=1S/C25H20FN3O4.2C20H16FN3O5/c1-15-10-12-17(13-11-15)16(2)32-25(31)28-23(30)19-7-5-6-18(14-19)22-27-24(33-29-22)20-8-3-4-9-21(20)26;2*21-16-7-2-1-6-15(16)19-22-17(24-29-19)12-4-3-5-13(10-12)18(25)23-20(26)28-14-8-9-27-11-14/h3-14,16H,1-2H3,(H,28,30,31);2*1-7,10,14H,8-9,11H2,(H,23,25,26)/t;2*14-/m.10/s1.

What are the key properties of 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3S)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3R)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?

1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3S)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3R)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate has a molecular weight of 1240.17 g/mol, XLogP of 11.87, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3S)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate;[(3R)-oxolan-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate is sourced from PubChem (CID 158739297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158739297 — identifiers, structure, computed properties (public domain)

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