3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

C₂₆H₂₇Cl₂F₄N₅O₆S₂ — CID 121303861

About 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 121303861) has the molecular formula C₂₆H₂₇Cl₂F₄N₅O₆S₂ and a molecular weight of 716.56 g/mol. Its IUPAC name is 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 121303861
• Molecular Formula: C₂₆H₂₇Cl₂F₄N₅O₆S₂
• Molecular Weight: 716.56 g/mol
• Exact Mass: 715.07
• IUPAC Name: 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
• InChI: InChI=1S/C26H27Cl2F4N5O6S2/c1-4-15(26(30,31)32)36-45(41,42)14-6-5-13(17(27)18(14)28)20-19(23(38)37-9-7-12(29)8-10-37)33-22(44-20)21-35-34-16(43-21)11-25(2,3)24(39)40/h5-6,12,15,36H,4,7-11H2,1-3H3,(H,39,40)/t15-/m0/s1
• InChIKey: QHPYLWXZWIADTA-HNNXBMFYSA-N
• XLogP: 6.01
• TPSA: 155.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.56
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (CID 121303861) is 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F.

What is the InChIKey of 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is QHPYLWXZWIADTA-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H27Cl2F4N5O6S2/c1-4-15(26(30,31)32)36-45(41,42)14-6-5-13(17(27)18(14)28)20-19(23(38)37-9-7-12(29)8-10-37)33-22(44-20)21-35-34-16(43-21)11-25(2,3)24(39)40/h5-6,12,15,36H,4,7-11H2,1-3H3,(H,39,40)/t15-/m0/s1.

What are the key properties of 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 716.56 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121303861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121303861 — identifiers, structure, computed properties (public domain)

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