1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone

C22H25F2N5O2 — CID 46955954

About 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone

1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone (PubChem CID 46955954) has the molecular formula C22H25F2N5O2 and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
• PubChem CID: 46955954
• Molecular Formula: C22H25F2N5O2
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.20
• IUPAC Name: 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
• SMILES: CC(C)c1ccccc1OCC(=O)N1CCC(c2cc(C(F)F)n3ncnc3n2)CC1
• InChI: InChI=1S/C22H25F2N5O2/c1-14(2)16-5-3-4-6-19(16)31-12-20(30)28-9-7-15(8-10-28)17-11-18(21(23)24)29-22(27-17)25-13-26-29/h3-6,11,13-15,21H,7-10,12H2,1-2H3
• InChIKey: KSUVVQDVQKDLIR-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 72.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone?

The IUPAC name of 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone (CID 46955954) is 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone.

What is the SMILES notation for 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone?

The canonical SMILES for 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone is CC(C)c1ccccc1OCC(=O)N1CCC(c2cc(C(F)F)n3ncnc3n2)CC1.

What is the InChIKey of 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone?

The InChIKey is KSUVVQDVQKDLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O2/c1-14(2)16-5-3-4-6-19(16)31-12-20(30)28-9-7-15(8-10-28)17-11-18(21(23)24)29-22(27-17)25-13-26-29/h3-6,11,13-15,21H,7-10,12H2,1-2H3.

What are the key properties of 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone?

1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone has a molecular weight of 429.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 46955954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).