4-[[3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine

C22H23F3N4O — CID 110268467

About 4-[[3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine

4-[[3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine (PubChem CID 110268467) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-[[3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine.

Molecular Properties

• Compound Name: 4-[[3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine
• PubChem CID: 110268467
• Molecular Formula: C22H23F3N4O
• Molecular Weight: 416.45 g/mol
• Exact Mass: 416.18
• IUPAC Name: 4-[[3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine
• SMILES: FC(F)(F)c1cccc(OCCc2cc(C3CCN(Cc4ccncc4)C3)n[nH]2)c1
• InChI: InChI=1S/C22H23F3N4O/c23-22(24,25)18-2-1-3-20(12-18)30-11-7-19-13-21(28-27-19)17-6-10-29(15-17)14-16-4-8-26-9-5-16/h1-5,8-9,12-13,17H,6-7,10-11,14-15H2,(H,27,28)
• InChIKey: LLGIBKWGAKFFFF-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.45
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine?

The IUPAC name of 4-[[3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine (CID 110268467) is 4-[[3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine.

What is the SMILES notation for 4-[[3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine?

The canonical SMILES for 4-[[3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine is FC(F)(F)c1cccc(OCCc2cc(C3CCN(Cc4ccncc4)C3)n[nH]2)c1.

What is the InChIKey of 4-[[3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine?

The InChIKey is LLGIBKWGAKFFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c23-22(24,25)18-2-1-3-20(12-18)30-11-7-19-13-21(28-27-19)17-6-10-29(15-17)14-16-4-8-26-9-5-16/h1-5,8-9,12-13,17H,6-7,10-11,14-15H2,(H,27,28).

What are the key properties of 4-[[3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine?

4-[[3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine has a molecular weight of 416.45 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine is sourced from PubChem (CID 110268467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).