3-(difluoromethyl)-4-[4-(3,3-difluoropyrrolidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide

C25H25F8N5O5S2 — CID 121303995

About 3-(difluoromethyl)-4-[4-(3,3-difluoropyrrolidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide

3-(difluoromethyl)-4-[4-(3,3-difluoropyrrolidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide (PubChem CID 121303995) has the molecular formula C25H25F8N5O5S2 and a molecular weight of 691.62 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[4-(3,3-difluoropyrrolidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-(difluoromethyl)-4-[4-(3,3-difluoropyrrolidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide
• PubChem CID: 121303995
• Molecular Formula: C25H25F8N5O5S2
• Molecular Weight: 691.62 g/mol
• Exact Mass: 691.12
• IUPAC Name: 3-(difluoromethyl)-4-[4-(3,3-difluoropyrrolidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide
• SMILES: CCC(NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)O)n3)nc2C(=O)N2CCC(F)(F)C2)c(C(F)F)c1F)C(F)(F)F
• InChI: InChI=1S/C25H25F8N5O5S2/c1-4-13(25(31,32)33)37-45(41,42)12-6-5-11(15(16(12)26)19(27)28)18-17(22(39)38-8-7-24(29,30)10-38)35-21(44-18)20-34-14(43-36-20)9-23(2,3)40/h5-6,13,19,37,40H,4,7-10H2,1-3H3
• InChIKey: CKSYJNZAKXRVET-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 138.52 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	691.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-[4-(3,3-difluoropyrrolidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide?

The IUPAC name of 3-(difluoromethyl)-4-[4-(3,3-difluoropyrrolidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide (CID 121303995) is 3-(difluoromethyl)-4-[4-(3,3-difluoropyrrolidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide.

What is the SMILES notation for 3-(difluoromethyl)-4-[4-(3,3-difluoropyrrolidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide?

The canonical SMILES for 3-(difluoromethyl)-4-[4-(3,3-difluoropyrrolidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide is CCC(NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)O)n3)nc2C(=O)N2CCC(F)(F)C2)c(C(F)F)c1F)C(F)(F)F.

What is the InChIKey of 3-(difluoromethyl)-4-[4-(3,3-difluoropyrrolidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide?

The InChIKey is CKSYJNZAKXRVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F8N5O5S2/c1-4-13(25(31,32)33)37-45(41,42)12-6-5-11(15(16(12)26)19(27)28)18-17(22(39)38-8-7-24(29,30)10-38)35-21(44-18)20-34-14(43-36-20)9-23(2,3)40/h5-6,13,19,37,40H,4,7-10H2,1-3H3.

What are the key properties of 3-(difluoromethyl)-4-[4-(3,3-difluoropyrrolidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide?

3-(difluoromethyl)-4-[4-(3,3-difluoropyrrolidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide has a molecular weight of 691.62 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-4-[4-(3,3-difluoropyrrolidine-1-carbonyl)-2-[5-(2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-5-yl]-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 121303995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).