[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone

C25H25F8N5O3S — CID 121303858

About [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone

[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 121303858) has the molecular formula C25H25F8N5O3S and a molecular weight of 627.56 g/mol. Its IUPAC name is [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone
• PubChem CID: 121303858
• Molecular Formula: C25H25F8N5O3S
• Molecular Weight: 627.56 g/mol
• Exact Mass: 627.16
• IUPAC Name: [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone
• SMILES: CC1CCCN1C(=O)c1nc(-c2nnc(C(C)(C)O)n2C)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)F
• InChI: InChI=1S/C25H25F8N5O3S/c1-11-6-5-9-38(11)20(39)15-16(42-19(34-15)18-35-36-21(37(18)4)22(2,3)40)13-8-7-12(10-14(13)17(26)27)23(41,24(28,29)30)25(31,32)33/h7-8,10-11,17,40-41H,5-6,9H2,1-4H3
• InChIKey: WJVANOFAASVBDK-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 104.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.56
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
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]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?

The IUPAC name of [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone (CID 121303858) is [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone.

What is the SMILES notation for [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?

The canonical SMILES for [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone is CC1CCCN1C(=O)c1nc(-c2nnc(C(C)(C)O)n2C)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]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?

The InChIKey is WJVANOFAASVBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F8N5O3S/c1-11-6-5-9-38(11)20(39)15-16(42-19(34-15)18-35-36-21(37(18)4)22(2,3)40)13-8-7-12(10-14(13)17(26)27)23(41,24(28,29)30)25(31,32)33/h7-8,10-11,17,40-41H,5-6,9H2,1-4H3.

What are the key properties of [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?

[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone has a molecular weight of 627.56 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 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]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 121303858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).