5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide

C24H24F9N3O4S — CID 121303363

About 5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide

5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (PubChem CID 121303363) has the molecular formula C24H24F9N3O4S and a molecular weight of 621.52 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 121303363
• Molecular Formula: C24H24F9N3O4S
• Molecular Weight: 621.52 g/mol
• Exact Mass: 621.13
• IUPAC Name: 5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
• SMILES: C[C@H]1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c1C(F)F
• InChI: InChI=1S/C24H24F9N3O4S/c1-10-5-4-8-36(10)20(38)15-16(41-19(35-15)18(37)34-9-21(2,3)39)11-6-7-12(14(25)13(11)17(26)27)22(40,23(28,29)30)24(31,32)33/h6-7,10,17,39-40H,4-5,8-9H2,1-3H3,(H,34,37)/t10-/m0/s1
• InChIKey: QDBKGEHQIUGVNU-JTQLQIEISA-N
• XLogP: 5.32
• TPSA: 102.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.52
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (CID 121303363) is 5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is C[C@H]1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c1C(F)F.

What is the InChIKey of 5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The InChIKey is QDBKGEHQIUGVNU-JTQLQIEISA-N. The full InChI is InChI=1S/C24H24F9N3O4S/c1-10-5-4-8-36(10)20(38)15-16(41-19(35-15)18(37)34-9-21(2,3)39)11-6-7-12(14(25)13(11)17(26)27)22(40,23(28,29)30)24(31,32)33/h6-7,10,17,39-40H,4-5,8-9H2,1-3H3,(H,34,37)/t10-/m0/s1.

What are the key properties of 5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide has a molecular weight of 621.52 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(difluoromethyl)-3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 121303363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).