2-[2-oxo-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]ethoxy]benzonitrile

C21H18F3N5O2 — CID 55526990

About 2-[2-oxo-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]ethoxy]benzonitrile

2-[2-oxo-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]ethoxy]benzonitrile (PubChem CID 55526990) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-[2-oxo-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]ethoxy]benzonitrile.

Molecular Properties

• Compound Name: 2-[2-oxo-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]ethoxy]benzonitrile
• PubChem CID: 55526990
• Molecular Formula: C21H18F3N5O2
• Molecular Weight: 429.40 g/mol
• Exact Mass: 429.14
• IUPAC Name: 2-[2-oxo-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]ethoxy]benzonitrile
• SMILES: N#Cc1ccccc1OCC(=O)N1CCCC(c2nnc3ccc(C(F)(F)F)cn23)C1
• InChI: InChI=1S/C21H18F3N5O2/c22-21(23,24)16-7-8-18-26-27-20(29(18)12-16)15-5-3-9-28(11-15)19(30)13-31-17-6-2-1-4-14(17)10-25/h1-2,4,6-8,12,15H,3,5,9,11,13H2
• InChIKey: RWBRSWUOMOYYBD-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 83.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.40
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]ethoxy]benzonitrile?

The IUPAC name of 2-[2-oxo-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]ethoxy]benzonitrile (CID 55526990) is 2-[2-oxo-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]ethoxy]benzonitrile.

What is the SMILES notation for 2-[2-oxo-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]ethoxy]benzonitrile?

The canonical SMILES for 2-[2-oxo-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]ethoxy]benzonitrile is N#Cc1ccccc1OCC(=O)N1CCCC(c2nnc3ccc(C(F)(F)F)cn23)C1.

What is the InChIKey of 2-[2-oxo-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]ethoxy]benzonitrile?

The InChIKey is RWBRSWUOMOYYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c22-21(23,24)16-7-8-18-26-27-20(29(18)12-16)15-5-3-9-28(11-15)19(30)13-31-17-6-2-1-4-14(17)10-25/h1-2,4,6-8,12,15H,3,5,9,11,13H2.

What are the key properties of 2-[2-oxo-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]ethoxy]benzonitrile?

2-[2-oxo-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]ethoxy]benzonitrile has a molecular weight of 429.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 55526990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).