3-[3-[5-[2,3-dichloro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid

C26H28Cl2F5N5O5S2 — CID 121302199

About 3-[3-[5-[2,3-dichloro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid

3-[3-[5-[2,3-dichloro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid (PubChem CID 121302199) has the molecular formula C26H28Cl2F5N5O5S2 and a molecular weight of 720.57 g/mol. Its IUPAC name is 3-[3-[5-[2,3-dichloro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[5-[2,3-dichloro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 121302199
• Molecular Formula: C26H28Cl2F5N5O5S2
• Molecular Weight: 720.57 g/mol
• Exact Mass: 719.08
• IUPAC Name: 3-[3-[5-[2,3-dichloro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid
• SMILES: CCC(NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2CN2CCCC(F)(F)C2)c(Cl)c1Cl)C(F)(F)F
• InChI: InChI=1S/C26H28Cl2F5N5O5S2/c1-4-16(26(31,32)33)37-45(41,42)15-7-6-13(18(27)19(15)28)20-14(11-38-9-5-8-25(29,30)12-38)34-22(44-20)21-35-17(43-36-21)10-24(2,3)23(39)40/h6-7,16,37H,4-5,8-12H2,1-3H3,(H,39,40)
• InChIKey: FLHHIDYLQAVLPZ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 138.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.57
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[2,3-dichloro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-[5-[2,3-dichloro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid (CID 121302199) is 3-[3-[5-[2,3-dichloro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-[5-[2,3-dichloro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-[5-[2,3-dichloro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid is CCC(NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2CN2CCCC(F)(F)C2)c(Cl)c1Cl)C(F)(F)F.

What is the InChIKey of 3-[3-[5-[2,3-dichloro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid?

The InChIKey is FLHHIDYLQAVLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2F5N5O5S2/c1-4-16(26(31,32)33)37-45(41,42)15-7-6-13(18(27)19(15)28)20-14(11-38-9-5-8-25(29,30)12-38)34-22(44-20)21-35-17(43-36-21)10-24(2,3)23(39)40/h6-7,16,37H,4-5,8-12H2,1-3H3,(H,39,40).

What are the key properties of 3-[3-[5-[2,3-dichloro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid?

3-[3-[5-[2,3-dichloro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid has a molecular weight of 720.57 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[2,3-dichloro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121302199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).