2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(4-pyrazin-2-ylpiperazin-1-yl)octan-1-one

C16H11F15N4O — CID 13298553

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(4-pyrazin-2-ylpiperazin-1-yl)octan-1-one

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(4-pyrazin-2-ylpiperazin-1-yl)octan-1-one (PubChem CID 13298553) has the molecular formula C16H11F15N4O and a molecular weight of 560.26 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(4-pyrazin-2-ylpiperazin-1-yl)octan-1-one.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(4-pyrazin-2-ylpiperazin-1-yl)octan-1-one
• PubChem CID: 13298553
• Molecular Formula: C16H11F15N4O
• Molecular Weight: 560.26 g/mol
• Exact Mass: 560.07
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(4-pyrazin-2-ylpiperazin-1-yl)octan-1-one
• SMILES: O=C(N1CCN(c2cnccn2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C16H11F15N4O/c17-10(18,9(36)35-5-3-34(4-6-35)8-7-32-1-2-33-8)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h1-2,7H,3-6H2
• InChIKey: PTNKZHMZGDPKMB-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 49.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.26
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(4-pyrazin-2-ylpiperazin-1-yl)octan-1-one?

The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(4-pyrazin-2-ylpiperazin-1-yl)octan-1-one (CID 13298553) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(4-pyrazin-2-ylpiperazin-1-yl)octan-1-one.

What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(4-pyrazin-2-ylpiperazin-1-yl)octan-1-one?

The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(4-pyrazin-2-ylpiperazin-1-yl)octan-1-one is O=C(N1CCN(c2cnccn2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(4-pyrazin-2-ylpiperazin-1-yl)octan-1-one?

The InChIKey is PTNKZHMZGDPKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F15N4O/c17-10(18,9(36)35-5-3-34(4-6-35)8-7-32-1-2-33-8)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h1-2,7H,3-6H2.

What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(4-pyrazin-2-ylpiperazin-1-yl)octan-1-one?

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(4-pyrazin-2-ylpiperazin-1-yl)octan-1-one has a molecular weight of 560.26 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(4-pyrazin-2-ylpiperazin-1-yl)octan-1-one is sourced from PubChem (CID 13298553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).