[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-fluorophenyl)pyridine-3-carbonyl]amino]ethyl] formate

C30H22F2N4O4 — CID 58032380

About [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-fluorophenyl)pyridine-3-carbonyl]amino]ethyl] formate

[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-fluorophenyl)pyridine-3-carbonyl]amino]ethyl] formate (PubChem CID 58032380) has the molecular formula C30H22F2N4O4 and a molecular weight of 540.53 g/mol. Its IUPAC name is [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-fluorophenyl)pyridine-3-carbonyl]amino]ethyl] formate.

Molecular Properties

• Compound Name: [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-fluorophenyl)pyridine-3-carbonyl]amino]ethyl] formate
• PubChem CID: 58032380
• Molecular Formula: C30H22F2N4O4
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.16
• IUPAC Name: [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-fluorophenyl)pyridine-3-carbonyl]amino]ethyl] formate
• SMILES: Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4cncc(-c5ccc(F)cc5)c4)OC=O)cc3F)no2)cc1
• InChI: InChI=1S/C30H22F2N4O4/c1-18-2-5-21(6-3-18)30-35-28(36-40-30)25-11-4-19(12-26(25)32)13-27(39-17-37)34-29(38)23-14-22(15-33-16-23)20-7-9-24(31)10-8-20/h2-12,14-17,27H,13H2,1H3,(H,34,38)
• InChIKey: XGXABECXXYMUSF-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 107.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-fluorophenyl)pyridine-3-carbonyl]amino]ethyl] formate?

The IUPAC name of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-fluorophenyl)pyridine-3-carbonyl]amino]ethyl] formate (CID 58032380) is [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-fluorophenyl)pyridine-3-carbonyl]amino]ethyl] formate.

What is the SMILES notation for [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-fluorophenyl)pyridine-3-carbonyl]amino]ethyl] formate?

The canonical SMILES for [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-fluorophenyl)pyridine-3-carbonyl]amino]ethyl] formate is Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4cncc(-c5ccc(F)cc5)c4)OC=O)cc3F)no2)cc1.

What is the InChIKey of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-fluorophenyl)pyridine-3-carbonyl]amino]ethyl] formate?

The InChIKey is XGXABECXXYMUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F2N4O4/c1-18-2-5-21(6-3-18)30-35-28(36-40-30)25-11-4-19(12-26(25)32)13-27(39-17-37)34-29(38)23-14-22(15-33-16-23)20-7-9-24(31)10-8-20/h2-12,14-17,27H,13H2,1H3,(H,34,38).

What are the key properties of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-fluorophenyl)pyridine-3-carbonyl]amino]ethyl] formate?

[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-fluorophenyl)pyridine-3-carbonyl]amino]ethyl] formate has a molecular weight of 540.53 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-fluorophenyl)pyridine-3-carbonyl]amino]ethyl] formate is sourced from PubChem (CID 58032380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).