[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[3-hydroxy-3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone

C26H26F9N3O5S — CID 121303189

About [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[3-hydroxy-3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone

[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[3-hydroxy-3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 121303189) has the molecular formula C26H26F9N3O5S and a molecular weight of 663.56 g/mol. Its IUPAC name is [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[3-hydroxy-3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[3-hydroxy-3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone
• PubChem CID: 121303189
• Molecular Formula: C26H26F9N3O5S
• Molecular Weight: 663.56 g/mol
• Exact Mass: 663.14
• IUPAC Name: [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[3-hydroxy-3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone
• SMILES: CC1CCCN1C(=O)c1nc(C(=O)N2CC(O)(C(C)(C)O)C2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C26H26F9N3O5S/c1-12-5-4-8-38(12)19(39)16-17(44-18(36-16)20(40)37-10-22(42,11-37)21(2,3)41)14-7-6-13(9-15(14)24(27,28)29)23(43,25(30,31)32)26(33,34)35/h6-7,9,12,41-43H,4-5,8,10-11H2,1-3H3
• InChIKey: MMQRATZBVNDIIK-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 114.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.56
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[3-hydroxy-3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?

The IUPAC name of [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[3-hydroxy-3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone (CID 121303189) is [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[3-hydroxy-3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone.

What is the SMILES notation for [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[3-hydroxy-3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?

The canonical SMILES for [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[3-hydroxy-3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone is CC1CCCN1C(=O)c1nc(C(=O)N2CC(O)(C(C)(C)O)C2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[3-hydroxy-3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?

The InChIKey is MMQRATZBVNDIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F9N3O5S/c1-12-5-4-8-38(12)19(39)16-17(44-18(36-16)20(40)37-10-22(42,11-37)21(2,3)41)14-7-6-13(9-15(14)24(27,28)29)23(43,25(30,31)32)26(33,34)35/h6-7,9,12,41-43H,4-5,8,10-11H2,1-3H3.

What are the key properties of [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[3-hydroxy-3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?

[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[3-hydroxy-3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone has a molecular weight of 663.56 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[3-hydroxy-3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 121303189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).