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

C₂₇H₂₆F₃N₇O₂ — CID 58563612

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

1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyridin-3-yltriazol-1-yl)-3-pyridinyl]ethanone (PubChem CID 58563612) has the molecular formula C₂₇H₂₆F₃N₇O₂ and a molecular weight of 537.55 g/mol. Its IUPAC name is 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyridin-3-yltriazol-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyridin-3-yltriazol-1-yl)-3-pyridinyl]ethanone
• PubChem CID: 58563612
• Molecular Formula: C₂₇H₂₆F₃N₇O₂
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.21
• IUPAC Name: 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyridin-3-yltriazol-1-yl)-3-pyridinyl]ethanone
• SMILES: Cc1ncc(CC(=O)c2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cccnc2)nn1
• InChI: InChI=1S/C27H26F3N7O2/c1-18-25(37-17-24(33-34-37)20-4-3-5-31-16-20)10-19(15-32-18)11-26(38)21-12-22(36-8-6-35(2)7-9-36)14-23(13-21)39-27(28,29)30/h3-5,10,12-17H,6-9,11H2,1-2H3
• InChIKey: OZMKKTSJDDTVKD-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 89.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyridin-3-yltriazol-1-yl)-3-pyridinyl]ethanone (CID 58563612) is 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyridin-3-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-pyridin-3-yltriazol-1-yl)-3-pyridinyl]ethanone?

The canonical SMILES for 1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyridin-3-yltriazol-1-yl)-3-pyridinyl]ethanone is Cc1ncc(CC(=O)c2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cccnc2)nn1.

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

The InChIKey is OZMKKTSJDDTVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-18-25(37-17-24(33-34-37)20-4-3-5-31-16-20)10-19(15-32-18)11-26(38)21-12-22(36-8-6-35(2)7-9-36)14-23(13-21)39-27(28,29)30/h3-5,10,12-17H,6-9,11H2,1-2H3.

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

1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-2-[6-methyl-5-(4-pyridin-3-yltriazol-1-yl)-3-pyridinyl]ethanone has a molecular weight of 537.55 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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-pyridin-3-yltriazol-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 58563612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58563612 — identifiers, structure, computed properties (public domain)

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