1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)-3-pyridinyl]ethanone

C₂₆H₂₅F₃N₈O₂ — CID 58563503

About 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)-3-pyridinyl]ethanone

1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)-3-pyridinyl]ethanone (PubChem CID 58563503) has the molecular formula C₂₆H₂₅F₃N₈O₂ and a molecular weight of 538.53 g/mol. Its IUPAC name is 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)-3-pyridinyl]ethanone
• PubChem CID: 58563503
• Molecular Formula: C₂₆H₂₅F₃N₈O₂
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.21
• IUPAC Name: 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)-3-pyridinyl]ethanone
• SMILES: Cc1ncc(CC(=O)c2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cncnc2)nn1
• InChI: InChI=1S/C26H25F3N8O2/c1-17-24(37-15-23(33-34-37)20-13-30-16-31-14-20)7-18(12-32-17)8-25(38)19-9-21(36-5-3-35(2)4-6-36)11-22(10-19)39-26(27,28)29/h7,9-16H,3-6,8H2,1-2H3
• InChIKey: KHAFKANZOIQNQF-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 102.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)-3-pyridinyl]ethanone?

The IUPAC name of 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)-3-pyridinyl]ethanone (CID 58563503) is 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)-3-pyridinyl]ethanone?

The canonical SMILES for 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)-3-pyridinyl]ethanone is Cc1ncc(CC(=O)c2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cncnc2)nn1.

What is the InChIKey of 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)-3-pyridinyl]ethanone?

The InChIKey is KHAFKANZOIQNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O2/c1-17-24(37-15-23(33-34-37)20-13-30-16-31-14-20)7-18(12-32-17)8-25(38)19-9-21(36-5-3-35(2)4-6-36)11-22(10-19)39-26(27,28)29/h7,9-16H,3-6,8H2,1-2H3.

What are the key properties of 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)-3-pyridinyl]ethanone?

1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)-3-pyridinyl]ethanone has a molecular weight of 538.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 58563503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58563503 — identifiers, structure, computed properties (public domain)

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