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

C27H29F2N5O4S — CID 118039398

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

5-[4-(1,1-difluoroethoxy)phenyl]-3-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole (PubChem CID 118039398) has the molecular formula C27H29F2N5O4S and a molecular weight of 557.62 g/mol. Its IUPAC name is 5-[4-(1,1-difluoroethoxy)phenyl]-3-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[4-(1,1-difluoroethoxy)phenyl]-3-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole
• PubChem CID: 118039398
• Molecular Formula: C27H29F2N5O4S
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.19
• IUPAC Name: 5-[4-(1,1-difluoroethoxy)phenyl]-3-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole
• SMILES: Cc1nc(-c2cc(-c3ccc(OC(C)(F)F)cc3)on2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1
• InChI: InChI=1S/C27H29F2N5O4S/c1-18-30-26(24-16-25(38-32-24)20-7-9-22(10-8-20)37-27(2,28)29)31-34(18)17-19-5-4-6-21(15-19)33-13-11-23(12-14-33)39(3,35)36/h4-10,15-16,23H,11-14,17H2,1-3H3
• InChIKey: STJZPIJRNGEONC-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 103.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[4-(1,1-difluoroethoxy)phenyl]-3-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole (CID 118039398) is 5-[4-(1,1-difluoroethoxy)phenyl]-3-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole.

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

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

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

The InChIKey is STJZPIJRNGEONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O4S/c1-18-30-26(24-16-25(38-32-24)20-7-9-22(10-8-20)37-27(2,28)29)31-34(18)17-19-5-4-6-21(15-19)33-13-11-23(12-14-33)39(3,35)36/h4-10,15-16,23H,11-14,17H2,1-3H3.

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

5-[4-(1,1-difluoroethoxy)phenyl]-3-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole has a molecular weight of 557.62 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,1-difluoroethoxy)phenyl]-3-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole is sourced from PubChem (CID 118039398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).