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

C21H20F6N8O2S — CID 121485711

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

1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone (PubChem CID 121485711) has the molecular formula C21H20F6N8O2S and a molecular weight of 562.50 g/mol. Its IUPAC name is 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone
• PubChem CID: 121485711
• Molecular Formula: C21H20F6N8O2S
• Molecular Weight: 562.50 g/mol
• Exact Mass: 562.13
• IUPAC Name: 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)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(C3CC3)nc2)C[C@H]1CO
• InChI: InChI=1S/C21H20F6N8O2S/c22-20(23,24)18-30-10-34(32-18)8-14(37)35-4-3-33(7-13(35)9-36)17-15(31-19(38-17)21(25,26)27)12-5-28-16(29-6-12)11-1-2-11/h5-6,10-11,13,36H,1-4,7-9H2/t13-/m0/s1
• InChIKey: DQFRAXJGMQALQK-ZDUSSCGKSA-N
• XLogP: 2.82
• TPSA: 113.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone (CID 121485711) is 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone.

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

The canonical SMILES for 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)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(C3CC3)nc2)C[C@H]1CO.

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

The InChIKey is DQFRAXJGMQALQK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20F6N8O2S/c22-20(23,24)18-30-10-34(32-18)8-14(37)35-4-3-33(7-13(35)9-36)17-15(31-19(38-17)21(25,26)27)12-5-28-16(29-6-12)11-1-2-11/h5-6,10-11,13,36H,1-4,7-9H2/t13-/m0/s1.

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

1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone has a molecular weight of 562.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 121485711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).