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

C21H22F3N5O2 — CID 177019237

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

3-methyl-2-[7-(oxetan-3-yl)-2-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-5-(trifluoromethyl)phenol (PubChem CID 177019237) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 3-methyl-2-[7-(oxetan-3-yl)-2-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

• Compound Name: 3-methyl-2-[7-(oxetan-3-yl)-2-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-5-(trifluoromethyl)phenol
• PubChem CID: 177019237
• Molecular Formula: C21H22F3N5O2
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.17
• IUPAC Name: 3-methyl-2-[7-(oxetan-3-yl)-2-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-5-(trifluoromethyl)phenol
• SMILES: Cc1cc(C(F)(F)F)cc(O)c1-c1cc(C2COC2)n2nc(N3CCCCC3)nc2n1
• InChI: InChI=1S/C21H22F3N5O2/c1-12-7-14(21(22,23)24)8-17(30)18(12)15-9-16(13-10-31-11-13)29-19(25-15)26-20(27-29)28-5-3-2-4-6-28/h7-9,13,30H,2-6,10-11H2,1H3
• InChIKey: PTVUPXYESVFLEV-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 75.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-methyl-2-[7-(oxetan-3-yl)-2-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-5-(trifluoromethyl)phenol (CID 177019237) is 3-methyl-2-[7-(oxetan-3-yl)-2-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-5-(trifluoromethyl)phenol.

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

The canonical SMILES for 3-methyl-2-[7-(oxetan-3-yl)-2-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1cc(C2COC2)n2nc(N3CCCCC3)nc2n1.

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

The InChIKey is PTVUPXYESVFLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-12-7-14(21(22,23)24)8-17(30)18(12)15-9-16(13-10-31-11-13)29-19(25-15)26-20(27-29)28-5-3-2-4-6-28/h7-9,13,30H,2-6,10-11H2,1H3.

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

3-methyl-2-[7-(oxetan-3-yl)-2-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-5-(trifluoromethyl)phenol has a molecular weight of 433.43 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[7-(oxetan-3-yl)-2-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 177019237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).