6-oxo-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-pyridazine-3-carboxamide

C12H13F3N4O3 — CID 108554974

IUPAC6-oxo-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-pyridazine-3-carboxamide
SMILESO=C(NC1CCN(C(=O)C(F)(F)F)CC1)c1ccc(=O)[nH]n1
InChIInChI=1S/C12H13F3N4O3/c13-12(14,15)11(22)19-5-3-7(4-6-19)16-10(21)8-1-2-9(20)18-17-8/h1-2,7H,3-6H2,(H,16,21)(H,18,20)
InChIKeyLGKNONTWCXHBTP-UHFFFAOYSA-N
MW318.26 g/mol
LogP0.05
Rot. Bonds2

About 6-oxo-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-pyridazine-3-carboxamide

6-oxo-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-pyridazine-3-carboxamide (PubChem CID 108554974) has the molecular formula C12H13F3N4O3 and a molecular weight of 318.26 g/mol. Its IUPAC name is 6-oxo-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-pyridazine-3-carboxamide
PubChem CID108554974
Molecular FormulaC12H13F3N4O3
Molecular Weight318.26 g/mol
Exact Mass318.09
IUPAC Name6-oxo-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-pyridazine-3-carboxamide
SMILESO=C(NC1CCN(C(=O)C(F)(F)F)CC1)c1ccc(=O)[nH]n1
InChIInChI=1S/C12H13F3N4O3/c13-12(14,15)11(22)19-5-3-7(4-6-19)16-10(21)8-1-2-9(20)18-17-8/h1-2,7H,3-6H2,(H,16,21)(H,18,20)
InChIKeyLGKNONTWCXHBTP-UHFFFAOYSA-N
XLogP0.05
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-pyridazine-3-carboxamide?
The IUPAC name of 6-oxo-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-pyridazine-3-carboxamide (CID 108554974) is 6-oxo-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-pyridazine-3-carboxamide.
What is the SMILES notation for 6-oxo-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-pyridazine-3-carboxamide?
The canonical SMILES for 6-oxo-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-pyridazine-3-carboxamide is O=C(NC1CCN(C(=O)C(F)(F)F)CC1)c1ccc(=O)[nH]n1.
What is the InChIKey of 6-oxo-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-pyridazine-3-carboxamide?
The InChIKey is LGKNONTWCXHBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O3/c13-12(14,15)11(22)19-5-3-7(4-6-19)16-10(21)8-1-2-9(20)18-17-8/h1-2,7H,3-6H2,(H,16,21)(H,18,20).
What are the key properties of 6-oxo-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-pyridazine-3-carboxamide?
6-oxo-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-pyridazine-3-carboxamide has a molecular weight of 318.26 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 108554974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).