1-[3-hydroxy-3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone

C22H28F3N3O3 — CID 126952708

About 1-[3-hydroxy-3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone

1-[3-hydroxy-3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 126952708) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 1-[3-hydroxy-3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-hydroxy-3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 126952708
• Molecular Formula: C22H28F3N3O3
• Molecular Weight: 439.48 g/mol
• Exact Mass: 439.21
• IUPAC Name: 1-[3-hydroxy-3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(O)(CN2CCC(Oc3cccc4c3ccn4CC(F)(F)F)CC2)C1
• InChI: InChI=1S/C22H28F3N3O3/c1-16(29)27-12-8-21(30,14-27)13-26-9-5-17(6-10-26)31-20-4-2-3-19-18(20)7-11-28(19)15-22(23,24)25/h2-4,7,11,17,30H,5-6,8-10,12-15H2,1H3
• InChIKey: AOCCMOVRRMODQF-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 57.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.48
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[3-hydroxy-3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone (CID 126952708) is 1-[3-hydroxy-3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-hydroxy-3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[3-hydroxy-3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(O)(CN2CCC(Oc3cccc4c3ccn4CC(F)(F)F)CC2)C1.

What is the InChIKey of 1-[3-hydroxy-3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone?

The InChIKey is AOCCMOVRRMODQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O3/c1-16(29)27-12-8-21(30,14-27)13-26-9-5-17(6-10-26)31-20-4-2-3-19-18(20)7-11-28(19)15-22(23,24)25/h2-4,7,11,17,30H,5-6,8-10,12-15H2,1H3.

What are the key properties of 1-[3-hydroxy-3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone?

1-[3-hydroxy-3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 439.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-hydroxy-3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 126952708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).