3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one

C21H18F3N5O2 — CID 110245288

About 3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one

3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one (PubChem CID 110245288) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one.

Molecular Properties

• Compound Name: 3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one
• PubChem CID: 110245288
• Molecular Formula: C21H18F3N5O2
• Molecular Weight: 429.40 g/mol
• Exact Mass: 429.14
• IUPAC Name: 3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one
• SMILES: O=c1c(CN2CCCC(c3cc(C(F)(F)F)n4ncnc4n3)C2)coc2ccccc12
• InChI: InChI=1S/C21H18F3N5O2/c22-21(23,24)18-8-16(27-20-25-12-26-29(18)20)13-4-3-7-28(9-13)10-14-11-31-17-6-2-1-5-15(17)19(14)30/h1-2,5-6,8,11-13H,3-4,7,9-10H2
• InChIKey: GLHITSMRZLOBGE-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 76.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.40
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one?

The IUPAC name of 3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one (CID 110245288) is 3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one.

What is the SMILES notation for 3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one?

The canonical SMILES for 3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one is O=c1c(CN2CCCC(c3cc(C(F)(F)F)n4ncnc4n3)C2)coc2ccccc12.

What is the InChIKey of 3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one?

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

What are the key properties of 3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one?

3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one has a molecular weight of 429.40 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 110245288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).