3-[6-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid

C30H30F8N4O5S2 — CID 121303798

About 3-[6-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid

3-[6-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid (PubChem CID 121303798) has the molecular formula C30H30F8N4O5S2 and a molecular weight of 742.71 g/mol. Its IUPAC name is 3-[6-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[6-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid
• PubChem CID: 121303798
• Molecular Formula: C30H30F8N4O5S2
• Molecular Weight: 742.71 g/mol
• Exact Mass: 742.15
• IUPAC Name: 3-[6-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid
• SMILES: CCC(NS(=O)(=O)c1ccc(-c2sc(-c3cccc(CC(C)(C)C(=O)O)n3)nc2C(=O)N2CCC(F)(F)CC2)c(C(F)F)c1F)C(F)(F)F
• InChI: InChI=1S/C30H30F8N4O5S2/c1-4-19(30(36,37)38)41-49(46,47)18-9-8-16(20(21(18)31)24(32)33)23-22(26(43)42-12-10-29(34,35)11-13-42)40-25(48-23)17-7-5-6-15(39-17)14-28(2,3)27(44)45/h5-9,19,24,41H,4,10-14H2,1-3H3,(H,44,45)
• InChIKey: QIUXKYVSXOASHG-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 129.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.71
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[6-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid (CID 121303798) is 3-[6-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[6-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[6-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid is CCC(NS(=O)(=O)c1ccc(-c2sc(-c3cccc(CC(C)(C)C(=O)O)n3)nc2C(=O)N2CCC(F)(F)CC2)c(C(F)F)c1F)C(F)(F)F.

What is the InChIKey of 3-[6-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid?

The InChIKey is QIUXKYVSXOASHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F8N4O5S2/c1-4-19(30(36,37)38)41-49(46,47)18-9-8-16(20(21(18)31)24(32)33)23-22(26(43)42-12-10-29(34,35)11-13-42)40-25(48-23)17-7-5-6-15(39-17)14-28(2,3)27(44)45/h5-9,19,24,41H,4,10-14H2,1-3H3,(H,44,45).

What are the key properties of 3-[6-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid?

3-[6-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid has a molecular weight of 742.71 g/mol, XLogP of 7.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1-trifluorobutan-2-ylsulfamoyl)phenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121303798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).