2,2,2-trifluoro-N-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]acetamide

C12H13F3N4O3 — CID 108548733

IUPAC2,2,2-trifluoro-N-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]acetamide
SMILESO=C(c1ccc(=O)[nH]n1)N1CCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H13F3N4O3/c13-12(14,15)11(22)16-7-3-5-19(6-4-7)10(21)8-1-2-9(20)18-17-8/h1-2,7H,3-6H2,(H,16,22)(H,18,20)
InChIKeyODCLESYEOOJMEU-UHFFFAOYSA-N
MW318.26 g/mol
LogP0.05
Rot. Bonds2

About 2,2,2-trifluoro-N-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]acetamide

2,2,2-trifluoro-N-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]acetamide (PubChem CID 108548733) has the molecular formula C12H13F3N4O3 and a molecular weight of 318.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]acetamide
PubChem CID108548733
Molecular FormulaC12H13F3N4O3
Molecular Weight318.26 g/mol
Exact Mass318.09
IUPAC Name2,2,2-trifluoro-N-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]acetamide
SMILESO=C(c1ccc(=O)[nH]n1)N1CCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H13F3N4O3/c13-12(14,15)11(22)16-7-3-5-19(6-4-7)10(21)8-1-2-9(20)18-17-8/h1-2,7H,3-6H2,(H,16,22)(H,18,20)
InChIKeyODCLESYEOOJMEU-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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Related Compounds

3-(2-methylpiperidine-1-carbonyl)-1H-pyridazin-6-one
CID 4369642
N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 45893393
2,2-difluoro-N-[(6-oxo-1H-pyridazin-3-yl)methyl]propanamide
CID 170266150
N-((1r,4r)-4-aminocyclohexyl)-6-hydroxypyridazine-3-carboxamide
CID 103806098
N-((1r,4r)-4-(3-aminopropanamido)cyclohexyl)-6-hydroxypyridazine-3-carboxamide
CID 132228019
3-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 35433902
3-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 35433907
1-(6-oxo-1H-pyridazine-3-carbonyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 36945824
3-[3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 45795256
3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 47143847
1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 49722659
1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxopyridazine-3-carboxamide
CID 55712911

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]acetamide (CID 108548733) is 2,2,2-trifluoro-N-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]acetamide is O=C(c1ccc(=O)[nH]n1)N1CCC(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]acetamide?
The InChIKey is ODCLESYEOOJMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O3/c13-12(14,15)11(22)16-7-3-5-19(6-4-7)10(21)8-1-2-9(20)18-17-8/h1-2,7H,3-6H2,(H,16,22)(H,18,20).
What are the key properties of 2,2,2-trifluoro-N-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]acetamide?
2,2,2-trifluoro-N-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]acetamide 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 2,2,2-trifluoro-N-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 108548733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).