1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone

C19H15F9N8O2S — CID 121485687

About 1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone

1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone (PubChem CID 121485687) has the molecular formula C19H15F9N8O2S and a molecular weight of 590.43 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone
• PubChem CID: 121485687
• Molecular Formula: C19H15F9N8O2S
• Molecular Weight: 590.43 g/mol
• Exact Mass: 590.09
• IUPAC Name: 1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone
• SMILES: O=C(Cn1cnc(C(F)(F)F)n1)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1CO
• InChI: InChI=1S/C19H15F9N8O2S/c20-17(21,22)14-29-3-9(4-30-14)12-13(39-16(32-12)19(26,27)28)34-1-2-36(10(5-34)7-37)11(38)6-35-8-31-15(33-35)18(23,24)25/h3-4,8,10,37H,1-2,5-7H2/t10-/m0/s1
• InChIKey: LZBLSLKZLJWLQF-JTQLQIEISA-N
• XLogP: 2.96
• TPSA: 113.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.43
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone?

The IUPAC name of 1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone (CID 121485687) is 1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone is O=C(Cn1cnc(C(F)(F)F)n1)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1CO.

What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone?

The InChIKey is LZBLSLKZLJWLQF-JTQLQIEISA-N. The full InChI is InChI=1S/C19H15F9N8O2S/c20-17(21,22)14-29-3-9(4-30-14)12-13(39-16(32-12)19(26,27)28)34-1-2-36(10(5-34)7-37)11(38)6-35-8-31-15(33-35)18(23,24)25/h3-4,8,10,37H,1-2,5-7H2/t10-/m0/s1.

What are the key properties of 1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone?

1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone has a molecular weight of 590.43 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 121485687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).