4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide

C25H27F8N3O3S — CID 121307685

About 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide

4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide (PubChem CID 121307685) has the molecular formula C25H27F8N3O3S and a molecular weight of 601.56 g/mol. Its IUPAC name is 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
• PubChem CID: 121307685
• Molecular Formula: C25H27F8N3O3S
• Molecular Weight: 601.56 g/mol
• Exact Mass: 601.16
• IUPAC Name: 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
• SMILES: Cc1cc(C(C)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NCC(C)(C)O)nc1C(=O)N1CC(F)(F)C[C@@H]1C
• InChI: InChI=1S/C25H27F8N3O3S/c1-12-8-14(22(5,24(28,29)30)25(31,32)33)6-7-15(12)17-16(20(38)36-11-23(26,27)9-13(36)2)35-19(40-17)18(37)34-10-21(3,4)39/h6-8,13,39H,9-11H2,1-5H3,(H,34,37)/t13-/m0/s1
• InChIKey: DSBHFEYZVZNYTK-ZDUSSCGKSA-N
• XLogP: 5.87
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.56
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide (CID 121307685) is 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide.

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

The canonical SMILES for 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide is Cc1cc(C(C)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(C(=O)NCC(C)(C)O)nc1C(=O)N1CC(F)(F)C[C@@H]1C.

What is the InChIKey of 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

The InChIKey is DSBHFEYZVZNYTK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H27F8N3O3S/c1-12-8-14(22(5,24(28,29)30)25(31,32)33)6-7-15(12)17-16(20(38)36-11-23(26,27)9-13(36)2)35-19(40-17)18(37)34-10-21(3,4)39/h6-8,13,39H,9-11H2,1-5H3,(H,34,37)/t13-/m0/s1.

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

4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide has a molecular weight of 601.56 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 121307685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).