1-(6-fluoro-2-pyridinyl)piperazine;1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone

C20H26F2N6O — CID 159829274

IUPAC1-(6-fluoro-2-pyridinyl)piperazine;1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc(F)n2)CC1.Fc1cccc(N2CCNCC2)n1
InChIInChI=1S/C11H14FN3O.C9H12FN3/c1-9(16)14-5-7-15(8-6-14)11-4-2-3-10(12)13-11;10-8-2-1-3-9(12-8)13-6-4-11-5-7-13/h2-4H,5-8H2,1H3;1-3,11H,4-7H2
InChIKeyNNGFKTVWIFKCOQ-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.52
Rot. Bonds2

About 1-(6-fluoro-2-pyridinyl)piperazine;1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone

1-(6-fluoro-2-pyridinyl)piperazine;1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone (PubChem CID 159829274) has the molecular formula C20H26F2N6O and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-(6-fluoro-2-pyridinyl)piperazine;1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-fluoro-2-pyridinyl)piperazine;1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone
PubChem CID159829274
Molecular FormulaC20H26F2N6O
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Name1-(6-fluoro-2-pyridinyl)piperazine;1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc(F)n2)CC1.Fc1cccc(N2CCNCC2)n1
InChIInChI=1S/C11H14FN3O.C9H12FN3/c1-9(16)14-5-7-15(8-6-14)11-4-2-3-10(12)13-11;10-8-2-1-3-9(12-8)13-6-4-11-5-7-13/h2-4H,5-8H2,1H3;1-3,11H,4-7H2
InChIKeyNNGFKTVWIFKCOQ-UHFFFAOYSA-N
XLogP1.52
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2-pyridinyl)piperazine;1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(6-fluoro-2-pyridinyl)piperazine;1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone (CID 159829274) is 1-(6-fluoro-2-pyridinyl)piperazine;1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-fluoro-2-pyridinyl)piperazine;1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-fluoro-2-pyridinyl)piperazine;1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cccc(F)n2)CC1.Fc1cccc(N2CCNCC2)n1.
What is the InChIKey of 1-(6-fluoro-2-pyridinyl)piperazine;1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone?
The InChIKey is NNGFKTVWIFKCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O.C9H12FN3/c1-9(16)14-5-7-15(8-6-14)11-4-2-3-10(12)13-11;10-8-2-1-3-9(12-8)13-6-4-11-5-7-13/h2-4H,5-8H2,1H3;1-3,11H,4-7H2.
What are the key properties of 1-(6-fluoro-2-pyridinyl)piperazine;1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone?
1-(6-fluoro-2-pyridinyl)piperazine;1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone has a molecular weight of 404.47 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2-pyridinyl)piperazine;1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 159829274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).