[2,2,2-trifluoro-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl] 4-methylbenzenesulfonate

C24H17F6N3O4S — CID 155211836

About [2,2,2-trifluoro-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl] 4-methylbenzenesulfonate

[2,2,2-trifluoro-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl] 4-methylbenzenesulfonate (PubChem CID 155211836) has the molecular formula C24H17F6N3O4S and a molecular weight of 557.47 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [2,2,2-trifluoro-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl] 4-methylbenzenesulfonate
• PubChem CID: 155211836
• Molecular Formula: C24H17F6N3O4S
• Molecular Weight: 557.47 g/mol
• Exact Mass: 557.08
• IUPAC Name: [2,2,2-trifluoro-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC(c2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)o2)C(F)(F)F)cc1
• InChI: InChI=1S/C24H17F6N3O4S/c1-14-6-12-17(13-7-14)38(34,35)37-20(24(28,29)30)22-33-32-21(36-22)18-4-2-3-5-19(18)31-16-10-8-15(9-11-16)23(25,26)27/h2-13,20,31H,1H3
• InChIKey: QRJNBDBESBNDSO-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.47
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl] 4-methylbenzenesulfonate?

The IUPAC name of [2,2,2-trifluoro-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl] 4-methylbenzenesulfonate (CID 155211836) is [2,2,2-trifluoro-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [2,2,2-trifluoro-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl] 4-methylbenzenesulfonate?

The canonical SMILES for [2,2,2-trifluoro-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(c2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)o2)C(F)(F)F)cc1.

What is the InChIKey of [2,2,2-trifluoro-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl] 4-methylbenzenesulfonate?

The InChIKey is QRJNBDBESBNDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N3O4S/c1-14-6-12-17(13-7-14)38(34,35)37-20(24(28,29)30)22-33-32-21(36-22)18-4-2-3-5-19(18)31-16-10-8-15(9-11-16)23(25,26)27/h2-13,20,31H,1H3.

What are the key properties of [2,2,2-trifluoro-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl] 4-methylbenzenesulfonate?

[2,2,2-trifluoro-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl] 4-methylbenzenesulfonate has a molecular weight of 557.47 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2,2-trifluoro-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 155211836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).