2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone

C₃₀H₃₂F₃N₇O₃ — CID 58563313

About 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone

2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone (PubChem CID 58563313) has the molecular formula C₃₀H₃₂F₃N₇O₃ and a molecular weight of 595.63 g/mol. Its IUPAC name is 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone
• PubChem CID: 58563313
• Molecular Formula: C₃₀H₃₂F₃N₇O₃
• Molecular Weight: 595.63 g/mol
• Exact Mass: 595.25
• IUPAC Name: 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone
• SMILES: CCOCCN1CCN(c2cncc(-c3cn(-c4cc(CC(=O)c5cccc(OC(F)(F)F)c5)cnc4C)nn3)c2)CC1
• InChI: InChI=1S/C30H32F3N7O3/c1-3-42-12-11-38-7-9-39(10-8-38)25-15-24(18-34-19-25)27-20-40(37-36-27)28-13-22(17-35-21(28)2)14-29(41)23-5-4-6-26(16-23)43-30(31,32)33/h4-6,13,15-20H,3,7-12,14H2,1-2H3
• InChIKey: LBYNXMDXQMHDGQ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 98.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone (CID 58563313) is 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone.

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

The canonical SMILES for 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone is CCOCCN1CCN(c2cncc(-c3cn(-c4cc(CC(=O)c5cccc(OC(F)(F)F)c5)cnc4C)nn3)c2)CC1.

What is the InChIKey of 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone?

The InChIKey is LBYNXMDXQMHDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O3/c1-3-42-12-11-38-7-9-39(10-8-38)25-15-24(18-34-19-25)27-20-40(37-36-27)28-13-22(17-35-21(28)2)14-29(41)23-5-4-6-26(16-23)43-30(31,32)33/h4-6,13,15-20H,3,7-12,14H2,1-2H3.

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

2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 595.63 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 58563313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58563313 — identifiers, structure, computed properties (public domain)

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