[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] piperidine-3-carboxylate

C26H23F3N4O5 — CID 77211378

About [2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] piperidine-3-carboxylate

[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] piperidine-3-carboxylate (PubChem CID 77211378) has the molecular formula C26H23F3N4O5 and a molecular weight of 528.49 g/mol. Its IUPAC name is [2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] piperidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] piperidine-3-carboxylate
• PubChem CID: 77211378
• Molecular Formula: C26H23F3N4O5
• Molecular Weight: 528.49 g/mol
• Exact Mass: 528.16
• IUPAC Name: [2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] piperidine-3-carboxylate
• SMILES: O=C(OCC(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1)C1CCCNC1
• InChI: InChI=1S/C26H23F3N4O5/c27-26(28,29)20-21(16-5-2-1-3-6-16)32-37-22(20)24-31-23(33-38-24)17-10-8-15(9-11-17)19(34)14-36-25(35)18-7-4-12-30-13-18/h1-3,5-6,8-11,18-19,30,34H,4,7,12-14H2
• InChIKey: BTAAOOPYGXIUMP-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 123.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.49
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] piperidine-3-carboxylate?

The IUPAC name of [2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] piperidine-3-carboxylate (CID 77211378) is [2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] piperidine-3-carboxylate.

What is the SMILES notation for [2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] piperidine-3-carboxylate?

The canonical SMILES for [2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] piperidine-3-carboxylate is O=C(OCC(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1)C1CCCNC1.

What is the InChIKey of [2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] piperidine-3-carboxylate?

The InChIKey is BTAAOOPYGXIUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O5/c27-26(28,29)20-21(16-5-2-1-3-6-16)32-37-22(20)24-31-23(33-38-24)17-10-8-15(9-11-17)19(34)14-36-25(35)18-7-4-12-30-13-18/h1-3,5-6,8-11,18-19,30,34H,4,7,12-14H2.

What are the key properties of [2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] piperidine-3-carboxylate?

[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] piperidine-3-carboxylate has a molecular weight of 528.49 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl] piperidine-3-carboxylate is sourced from PubChem (CID 77211378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).