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

C25H24F9N5O3S — CID 121303965

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

[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 121303965) has the molecular formula C25H24F9N5O3S and a molecular weight of 645.55 g/mol. Its IUPAC name is [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-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-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
• PubChem CID: 121303965
• Molecular Formula: C25H24F9N5O3S
• Molecular Weight: 645.55 g/mol
• Exact Mass: 645.15
• IUPAC Name: [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
• SMILES: C[C@H]1CCCN1C(=O)c1nc(-c2nnc(C(C)(C)O)n2C)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C25H24F9N5O3S/c1-11-6-5-9-39(11)19(40)15-16(43-18(35-15)17-36-37-20(38(17)4)21(2,3)41)13-8-7-12(10-14(13)23(26,27)28)22(42,24(29,30)31)25(32,33)34/h7-8,10-11,41-42H,5-6,9H2,1-4H3/t11-/m0/s1
• InChIKey: KQGWMAJUYOEDFA-NSHDSACASA-N
• XLogP: 5.79
• TPSA: 104.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.55
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-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-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone (CID 121303965) is [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-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-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-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-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone is C[C@H]1CCCN1C(=O)c1nc(-c2nnc(C(C)(C)O)n2C)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-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?

The InChIKey is KQGWMAJUYOEDFA-NSHDSACASA-N. The full InChI is InChI=1S/C25H24F9N5O3S/c1-11-6-5-9-39(11)19(40)15-16(43-18(35-15)17-36-37-20(38(17)4)21(2,3)41)13-8-7-12(10-14(13)23(26,27)28)22(42,24(29,30)31)25(32,33)34/h7-8,10-11,41-42H,5-6,9H2,1-4H3/t11-/m0/s1.

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

[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 645.55 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 121303965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).