2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one

C17H12F16N4O — CID 3550467

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one
SMILESO=C(N1CCN(c2ncccn2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H12F16N4O/c18-8(19)11(20,21)13(24,25)15(28,29)17(32,33)16(30,31)14(26,27)12(22,23)9(38)36-4-6-37(7-5-36)10-34-2-1-3-35-10/h1-3,8H,4-7H2
InChIKeyRHPQRODGKQTWPP-UHFFFAOYSA-N
MW592.28 g/mol
LogP4.84
Rot. Bonds9

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one (PubChem CID 3550467) has the molecular formula C17H12F16N4O and a molecular weight of 592.28 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one
PubChem CID3550467
Molecular FormulaC17H12F16N4O
Molecular Weight592.28 g/mol
Exact Mass592.08
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one
SMILESO=C(N1CCN(c2ncccn2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H12F16N4O/c18-8(19)11(20,21)13(24,25)15(28,29)17(32,33)16(30,31)14(26,27)12(22,23)9(38)36-4-6-37(7-5-36)10-34-2-1-3-35-10/h1-3,8H,4-7H2
InChIKeyRHPQRODGKQTWPP-UHFFFAOYSA-N
XLogP4.84
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.28
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one (CID 3550467) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one is O=C(N1CCN(c2ncccn2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one?
The InChIKey is RHPQRODGKQTWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F16N4O/c18-8(19)11(20,21)13(24,25)15(28,29)17(32,33)16(30,31)14(26,27)12(22,23)9(38)36-4-6-37(7-5-36)10-34-2-1-3-35-10/h1-3,8H,4-7H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one has a molecular weight of 592.28 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one is sourced from PubChem (CID 3550467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).