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

C17H11F17N4O — CID 4100601

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-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)F
InChIInChI=1S/C17H11F17N4O/c18-10(19,8(39)37-4-6-38(7-5-37)9-35-2-1-3-36-9)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-3H,4-7H2
InChIKeyQQQDPJGPOUHLSM-UHFFFAOYSA-N
MW610.27 g/mol
LogP5.13
Rot. Bonds8

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

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one (PubChem CID 4100601) has the molecular formula C17H11F17N4O and a molecular weight of 610.27 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one
PubChem CID4100601
Molecular FormulaC17H11F17N4O
Molecular Weight610.27 g/mol
Exact Mass610.07
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-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)F
InChIInChI=1S/C17H11F17N4O/c18-10(19,8(39)37-4-6-38(7-5-37)9-35-2-1-3-36-9)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-3H,4-7H2
InChIKeyQQQDPJGPOUHLSM-UHFFFAOYSA-N
XLogP5.13
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.27
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one (CID 4100601) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-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)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one?
The InChIKey is QQQDPJGPOUHLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F17N4O/c18-10(19,8(39)37-4-6-38(7-5-37)9-35-2-1-3-36-9)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-3H,4-7H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one has a molecular weight of 610.27 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)nonan-1-one is sourced from PubChem (CID 4100601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).