2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[4-[2-(2-methoxyethoxy)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone

C22H27F3N8O3S — CID 90479876

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[4-[2-(2-methoxyethoxy)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[4-[2-(2-methoxyethoxy)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 90479876) has the molecular formula C22H27F3N8O3S and a molecular weight of 540.57 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[4-[2-(2-methoxyethoxy)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[4-[2-(2-methoxyethoxy)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
• PubChem CID: 90479876
• Molecular Formula: C22H27F3N8O3S
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.19
• IUPAC Name: 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[4-[2-(2-methoxyethoxy)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
• SMILES: COCCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
• InChI: InChI=1S/C22H27F3N8O3S/c1-13-11-31(5-6-32(13)17(34)12-33-15(3)28-14(2)30-33)19-18(29-20(37-19)22(23,24)25)16-9-26-21(27-10-16)36-8-7-35-4/h9-10,13H,5-8,11-12H2,1-4H3/t13-/m1/s1
• InChIKey: SPAJOJODGRVHSC-CYBMUJFWSA-N
• XLogP: 2.59
• TPSA: 111.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[4-[2-(2-methoxyethoxy)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?

The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[4-[2-(2-methoxyethoxy)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone (CID 90479876) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[4-[2-(2-methoxyethoxy)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[4-[2-(2-methoxyethoxy)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[4-[2-(2-methoxyethoxy)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone is COCCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1.

What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[4-[2-(2-methoxyethoxy)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?

The InChIKey is SPAJOJODGRVHSC-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H27F3N8O3S/c1-13-11-31(5-6-32(13)17(34)12-33-15(3)28-14(2)30-33)19-18(29-20(37-19)22(23,24)25)16-9-26-21(27-10-16)36-8-7-35-4/h9-10,13H,5-8,11-12H2,1-4H3/t13-/m1/s1.

What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[4-[2-(2-methoxyethoxy)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[4-[2-(2-methoxyethoxy)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 540.57 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[4-[2-(2-methoxyethoxy)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90479876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).