2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]piperidin-1-yl]acetamide

C13H17F3N4O2 — CID 171992604

IUPAC2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(Cn2nc(C(F)(F)F)ccc2=O)CC1
InChIInChI=1S/C13H17F3N4O2/c14-13(15,16)10-1-2-12(22)20(18-10)7-9-3-5-19(6-4-9)8-11(17)21/h1-2,9H,3-8H2,(H2,17,21)
InChIKeyADBPSYMEYDYKHC-UHFFFAOYSA-N
MW318.30 g/mol
LogP0.46
Rot. Bonds4

About 2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]piperidin-1-yl]acetamide

2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]piperidin-1-yl]acetamide (PubChem CID 171992604) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]piperidin-1-yl]acetamide
PubChem CID171992604
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(Cn2nc(C(F)(F)F)ccc2=O)CC1
InChIInChI=1S/C13H17F3N4O2/c14-13(15,16)10-1-2-12(22)20(18-10)7-9-3-5-19(6-4-9)8-11(17)21/h1-2,9H,3-8H2,(H2,17,21)
InChIKeyADBPSYMEYDYKHC-UHFFFAOYSA-N
XLogP0.46
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
CID 171993219
2-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
CID 171690440
2-(azetidin-3-ylmethyl)-6-(trifluoromethyl)pyridazin-3-one
CID 171991200
6-tert-butyl-2-(cyclopropylmethyl)pyridazin-3-one
CID 126857323
6-tert-butyl-2-[[1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126862227
2-[[1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
CID 172891185
6-tert-butyl-2-[[1-[(5-oxopyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]pyridazin-3-one
CID 126862544
6-methyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one
CID 126863989
2-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-6-methylpyridazin-3-one
CID 126863941
5-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidine-1-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 126862268
6-tert-butyl-2-[[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126862353
1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 166528462

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]piperidin-1-yl]acetamide (CID 171992604) is 2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]piperidin-1-yl]acetamide is NC(=O)CN1CCC(Cn2nc(C(F)(F)F)ccc2=O)CC1.
What is the InChIKey of 2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]piperidin-1-yl]acetamide?
The InChIKey is ADBPSYMEYDYKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c14-13(15,16)10-1-2-12(22)20(18-10)7-9-3-5-19(6-4-9)8-11(17)21/h1-2,9H,3-8H2,(H2,17,21).
What are the key properties of 2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]piperidin-1-yl]acetamide?
2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]piperidin-1-yl]acetamide has a molecular weight of 318.30 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 171992604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).