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

C24H23F3N4O4 — CID 55483758

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

1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 1-(phenylcarbamoyl)piperidine-4-carboxylate (PubChem CID 55483758) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 1-(phenylcarbamoyl)piperidine-4-carboxylate.

Molecular Properties

• Compound Name: 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 1-(phenylcarbamoyl)piperidine-4-carboxylate
• PubChem CID: 55483758
• Molecular Formula: C24H23F3N4O4
• Molecular Weight: 488.47 g/mol
• Exact Mass: 488.17
• IUPAC Name: 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 1-(phenylcarbamoyl)piperidine-4-carboxylate
• SMILES: CC(OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1nc(-c2cccc(C(F)(F)F)c2)no1
• InChI: InChI=1S/C24H23F3N4O4/c1-15(21-29-20(30-35-21)17-6-5-7-18(14-17)24(25,26)27)34-22(32)16-10-12-31(13-11-16)23(33)28-19-8-3-2-4-9-19/h2-9,14-16H,10-13H2,1H3,(H,28,33)
• InChIKey: MIBHRBYMZGJCLA-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 1-(phenylcarbamoyl)piperidine-4-carboxylate (CID 55483758) is 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 1-(phenylcarbamoyl)piperidine-4-carboxylate.

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

The canonical SMILES for 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 1-(phenylcarbamoyl)piperidine-4-carboxylate is CC(OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1nc(-c2cccc(C(F)(F)F)c2)no1.

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

The InChIKey is MIBHRBYMZGJCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-15(21-29-20(30-35-21)17-6-5-7-18(14-17)24(25,26)27)34-22(32)16-10-12-31(13-11-16)23(33)28-19-8-3-2-4-9-19/h2-9,14-16H,10-13H2,1H3,(H,28,33).

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

1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 1-(phenylcarbamoyl)piperidine-4-carboxylate has a molecular weight of 488.47 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 1-(phenylcarbamoyl)piperidine-4-carboxylate is sourced from PubChem (CID 55483758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).