3-[4-methyl-3-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-2H-triazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole

C25H27F3N6O4S — CID 90043748

About 3-[4-methyl-3-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-2H-triazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole

3-[4-methyl-3-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-2H-triazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole (PubChem CID 90043748) has the molecular formula C25H27F3N6O4S and a molecular weight of 564.59 g/mol. Its IUPAC name is 3-[4-methyl-3-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-2H-triazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[4-methyl-3-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-2H-triazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
• PubChem CID: 90043748
• Molecular Formula: C25H27F3N6O4S
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.18
• IUPAC Name: 3-[4-methyl-3-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-2H-triazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
• SMILES: CC1=CN(c2cc(-c3ccc(OC(F)(F)F)cc3)on2)NN1Cc1ccnc(N2CCC(S(C)(=O)=O)CC2)c1
• InChI: InChI=1S/C25H27F3N6O4S/c1-17-15-34(24-14-22(38-30-24)19-3-5-20(6-4-19)37-25(26,27)28)31-33(17)16-18-7-10-29-23(13-18)32-11-8-21(9-12-32)39(2,35)36/h3-7,10,13-15,21,31H,8-9,11-12,16H2,1-2H3
• InChIKey: PVUUQBLPDFENCQ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 104.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-2H-triazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?

The IUPAC name of 3-[4-methyl-3-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-2H-triazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole (CID 90043748) is 3-[4-methyl-3-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-2H-triazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole.

What is the SMILES notation for 3-[4-methyl-3-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-2H-triazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?

The canonical SMILES for 3-[4-methyl-3-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-2H-triazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole is CC1=CN(c2cc(-c3ccc(OC(F)(F)F)cc3)on2)NN1Cc1ccnc(N2CCC(S(C)(=O)=O)CC2)c1.

What is the InChIKey of 3-[4-methyl-3-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-2H-triazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?

The InChIKey is PVUUQBLPDFENCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O4S/c1-17-15-34(24-14-22(38-30-24)19-3-5-20(6-4-19)37-25(26,27)28)31-33(17)16-18-7-10-29-23(13-18)32-11-8-21(9-12-32)39(2,35)36/h3-7,10,13-15,21,31H,8-9,11-12,16H2,1-2H3.

What are the key properties of 3-[4-methyl-3-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-2H-triazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?

3-[4-methyl-3-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-2H-triazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole has a molecular weight of 564.59 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-methyl-3-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-2H-triazol-1-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 90043748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).