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

C26H28F2N6O4S — CID 118039392

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

3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole (PubChem CID 118039392) has the molecular formula C26H28F2N6O4S and a molecular weight of 558.61 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole
• PubChem CID: 118039392
• Molecular Formula: C26H28F2N6O4S
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.19
• IUPAC Name: 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole
• SMILES: Cc1nc(-c2cc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCC(S(C)(=O)=O)CC2)c1
• InChI: InChI=1S/C26H28F2N6O4S/c1-17-30-25(23-15-22(32-38-23)19-4-6-20(7-5-19)37-26(2,27)28)31-34(17)16-18-8-11-29-24(14-18)33-12-9-21(10-13-33)39(3,35)36/h4-8,11,14-15,21H,9-10,12-13,16H2,1-3H3
• InChIKey: ATLSVTUCGNYRNI-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 116.24 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole (CID 118039392) is 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole.

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

The canonical SMILES for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole is Cc1nc(-c2cc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCC(S(C)(=O)=O)CC2)c1.

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

The InChIKey is ATLSVTUCGNYRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O4S/c1-17-30-25(23-15-22(32-38-23)19-4-6-20(7-5-19)37-26(2,27)28)31-34(17)16-18-8-11-29-24(14-18)33-12-9-21(10-13-33)39(3,35)36/h4-8,11,14-15,21H,9-10,12-13,16H2,1-3H3.

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

3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole has a molecular weight of 558.61 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole is sourced from PubChem (CID 118039392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).