1-[4-[2-(ethylamino)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]ethanone

C13H17F3N4O — CID 134276507

IUPAC1-[4-[2-(ethylamino)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]ethanone
SMILESCCNc1nc(F)c(F)c(N2CCN(C(C)=O)CC2)c1F
InChIInChI=1S/C13H17F3N4O/c1-3-17-13-10(15)11(9(14)12(16)18-13)20-6-4-19(5-7-20)8(2)21/h3-7H2,1-2H3,(H,17,18)
InChIKeyYISFGPJHULEKJL-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.60
Rot. Bonds3

About 1-[4-[2-(ethylamino)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]ethanone

1-[4-[2-(ethylamino)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 134276507) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is 1-[4-[2-(ethylamino)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(ethylamino)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]ethanone
PubChem CID134276507
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name1-[4-[2-(ethylamino)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]ethanone
SMILESCCNc1nc(F)c(F)c(N2CCN(C(C)=O)CC2)c1F
InChIInChI=1S/C13H17F3N4O/c1-3-17-13-10(15)11(9(14)12(16)18-13)20-6-4-19(5-7-20)8(2)21/h3-7H2,1-2H3,(H,17,18)
InChIKeyYISFGPJHULEKJL-UHFFFAOYSA-N
XLogP1.60
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[2-(ethylamino)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(ethylamino)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]ethanone (CID 134276507) is 1-[4-[2-(ethylamino)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(ethylamino)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(ethylamino)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]ethanone is CCNc1nc(F)c(F)c(N2CCN(C(C)=O)CC2)c1F.
What is the InChIKey of 1-[4-[2-(ethylamino)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is YISFGPJHULEKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O/c1-3-17-13-10(15)11(9(14)12(16)18-13)20-6-4-19(5-7-20)8(2)21/h3-7H2,1-2H3,(H,17,18).
What are the key properties of 1-[4-[2-(ethylamino)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[2-(ethylamino)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 302.30 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(ethylamino)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134276507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).