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

C25H25F8N3O4S — CID 121303440

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

5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-hydroxycyclobutyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (PubChem CID 121303440) has the molecular formula C25H25F8N3O4S and a molecular weight of 615.54 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-hydroxycyclobutyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-hydroxycyclobutyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 121303440
• Molecular Formula: C25H25F8N3O4S
• Molecular Weight: 615.54 g/mol
• Exact Mass: 615.14
• IUPAC Name: 5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-hydroxycyclobutyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
• SMILES: C[C@H]1CCCN1C(=O)c1nc(C(=O)NCC2(O)CCC2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)F
• InChI: InChI=1S/C25H25F8N3O4S/c1-12-4-2-9-36(12)21(38)16-17(41-20(35-16)19(37)34-11-22(39)7-3-8-22)14-6-5-13(10-15(14)18(26)27)23(40,24(28,29)30)25(31,32)33/h5-6,10,12,18,39-40H,2-4,7-9,11H2,1H3,(H,34,37)/t12-/m0/s1
• InChIKey: KTFOLDKXVIFHDS-LBPRGKRZSA-N
• XLogP: 5.33
• 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	615.54
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-hydroxycyclobutyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (CID 121303440) is 5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-hydroxycyclobutyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.

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

The canonical SMILES for 5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-hydroxycyclobutyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is C[C@H]1CCCN1C(=O)c1nc(C(=O)NCC2(O)CCC2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)F.

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

The InChIKey is KTFOLDKXVIFHDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H25F8N3O4S/c1-12-4-2-9-36(12)21(38)16-17(41-20(35-16)19(37)34-11-22(39)7-3-8-22)14-6-5-13(10-15(14)18(26)27)23(40,24(28,29)30)25(31,32)33/h5-6,10,12,18,39-40H,2-4,7-9,11H2,1H3,(H,34,37)/t12-/m0/s1.

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

5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-hydroxycyclobutyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide has a molecular weight of 615.54 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-hydroxycyclobutyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 121303440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).