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

C25H25F3N6O4S — CID 86711964

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

3-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole (PubChem CID 86711964) has the molecular formula C25H25F3N6O4S and a molecular weight of 562.57 g/mol. Its IUPAC name is 3-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
• PubChem CID: 86711964
• Molecular Formula: C25H25F3N6O4S
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.16
• IUPAC Name: 3-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
• SMILES: Cc1nc(-c2cc(-c3ccc(OC(F)(F)F)cc3)on2)nn1Cc1ccnc(N2CCC(S(C)(=O)=O)CC2)c1
• InChI: InChI=1S/C25H25F3N6O4S/c1-16-30-24(21-14-22(38-32-21)18-3-5-19(6-4-18)37-25(26,27)28)31-34(16)15-17-7-10-29-23(13-17)33-11-8-20(9-12-33)39(2,35)36/h3-7,10,13-14,20H,8-9,11-12,15H2,1-2H3
• InChIKey: NWYQNMVIFHECHO-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 116.24 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole (CID 86711964) is 3-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole.

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

The canonical SMILES for 3-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole is Cc1nc(-c2cc(-c3ccc(OC(F)(F)F)cc3)on2)nn1Cc1ccnc(N2CCC(S(C)(=O)=O)CC2)c1.

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

The InChIKey is NWYQNMVIFHECHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O4S/c1-16-30-24(21-14-22(38-32-21)18-3-5-19(6-4-18)37-25(26,27)28)31-34(16)15-17-7-10-29-23(13-17)33-11-8-20(9-12-33)39(2,35)36/h3-7,10,13-14,20H,8-9,11-12,15H2,1-2H3.

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

3-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole has a molecular weight of 562.57 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 86711964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).