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

C26H29F8N3O6S2 — CID 121303420

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

5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-thiazole-2-carboxamide (PubChem CID 121303420) has the molecular formula C26H29F8N3O6S2 and a molecular weight of 695.65 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1,1,4-trihydroxythian-4-yl)methyl]-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]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 121303420
• Molecular Formula: C26H29F8N3O6S2
• Molecular Weight: 695.65 g/mol
• Exact Mass: 695.14
• IUPAC Name: 5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-thiazole-2-carboxamide
• SMILES: C[C@H]1CCCN1C(=O)c1nc(C(=O)NCC2(O)CCS(O)(O)CC2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)F
• InChI: InChI=1S/C26H29F8N3O6S2/c1-13-3-2-8-37(13)22(39)17-18(44-21(36-17)20(38)35-12-23(40)6-9-45(42,43)10-7-23)15-5-4-14(11-16(15)19(27)28)24(41,25(29,30)31)26(32,33)34/h4-5,11,13,19,40-43H,2-3,6-10,12H2,1H3,(H,35,38)/t13-/m0/s1
• InChIKey: SZDNDOFUGMMVFV-ZDUSSCGKSA-N
• XLogP: 5.69
• TPSA: 143.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.65
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1,1,4-trihydroxythian-4-yl)methyl]-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]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-thiazole-2-carboxamide (CID 121303420) is 5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1,1,4-trihydroxythian-4-yl)methyl]-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]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1,1,4-trihydroxythian-4-yl)methyl]-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]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-thiazole-2-carboxamide is C[C@H]1CCCN1C(=O)c1nc(C(=O)NCC2(O)CCS(O)(O)CC2)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]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-thiazole-2-carboxamide?

The InChIKey is SZDNDOFUGMMVFV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H29F8N3O6S2/c1-13-3-2-8-37(13)22(39)17-18(44-21(36-17)20(38)35-12-23(40)6-9-45(42,43)10-7-23)15-5-4-14(11-16(15)19(27)28)24(41,25(29,30)31)26(32,33)34/h4-5,11,13,19,40-43H,2-3,6-10,12H2,1H3,(H,35,38)/t13-/m0/s1.

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

5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-thiazole-2-carboxamide has a molecular weight of 695.65 g/mol, XLogP of 5.69, 7 rotatable bonds, 5 hydrogen bond donors, and 8 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]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 121303420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).