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

C26H26F3N5O4S — CID 86711962

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

3-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole (PubChem CID 86711962) has the molecular formula C26H26F3N5O4S and a molecular weight of 561.59 g/mol. Its IUPAC name is 3-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
• PubChem CID: 86711962
• Molecular Formula: C26H26F3N5O4S
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.17
• IUPAC Name: 3-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
• SMILES: Cc1nc(-c2cc(-c3ccc(OC(F)(F)F)cc3)on2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1
• InChI: InChI=1S/C26H26F3N5O4S/c1-17-30-25(23-15-24(38-32-23)19-6-8-21(9-7-19)37-26(27,28)29)31-34(17)16-18-4-3-5-20(14-18)33-12-10-22(11-13-33)39(2,35)36/h3-9,14-15,22H,10-13,16H2,1-2H3
• InChIKey: DVBSTJFLWXUBPD-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 103.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole (CID 86711962) is 3-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole.

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

The canonical SMILES for 3-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole is Cc1nc(-c2cc(-c3ccc(OC(F)(F)F)cc3)on2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1.

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

The InChIKey is DVBSTJFLWXUBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4S/c1-17-30-25(23-15-24(38-32-23)19-6-8-21(9-7-19)37-26(27,28)29)31-34(17)16-18-4-3-5-20(14-18)33-12-10-22(11-13-33)39(2,35)36/h3-9,14-15,22H,10-13,16H2,1-2H3.

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

3-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole has a molecular weight of 561.59 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 86711962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).