2-[2-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one

C20H23F2N3O2 — CID 56865461

IUPAC2-[2-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(=O)N2CCCC(CCc3c(F)cccc3F)C2)n1
InChIInChI=1S/C20H23F2N3O2/c1-14-7-10-19(26)25(23-14)13-20(27)24-11-3-4-15(12-24)8-9-16-17(21)5-2-6-18(16)22/h2,5-7,10,15H,3-4,8-9,11-13H2,1H3
InChIKeyFGODZPKEARXCEF-UHFFFAOYSA-N
MW375.42 g/mol
LogP2.70
Rot. Bonds5

About 2-[2-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one

2-[2-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one (PubChem CID 56865461) has the molecular formula C20H23F2N3O2 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-[2-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
PubChem CID56865461
Molecular FormulaC20H23F2N3O2
Molecular Weight375.42 g/mol
Exact Mass375.18
IUPAC Name2-[2-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(=O)N2CCCC(CCc3c(F)cccc3F)C2)n1
InChIInChI=1S/C20H23F2N3O2/c1-14-7-10-19(26)25(23-14)13-20(27)24-11-3-4-15(12-24)8-9-16-17(21)5-2-6-18(16)22/h2,5-7,10,15H,3-4,8-9,11-13H2,1H3
InChIKeyFGODZPKEARXCEF-UHFFFAOYSA-N
XLogP2.70
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 45237227
2-amino-1-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 95548860
2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6-methylpyridazin-3-one
CID 111101960
2-cyclopropyl-1-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 25452784
[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 25299156
6-methyl-2-[2-oxo-2-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]pyridazin-3-one
CID 110106439
1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42593959
[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 42558084
methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate
CID 42508162
[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 42395196
3-[2-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one
CID 42245393
[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 56874856

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[2-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one (CID 56865461) is 2-[2-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[2-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CC(=O)N2CCCC(CCc3c(F)cccc3F)C2)n1.
What is the InChIKey of 2-[2-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The InChIKey is FGODZPKEARXCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O2/c1-14-7-10-19(26)25(23-14)13-20(27)24-11-3-4-15(12-24)8-9-16-17(21)5-2-6-18(16)22/h2,5-7,10,15H,3-4,8-9,11-13H2,1H3.
What are the key properties of 2-[2-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
2-[2-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one has a molecular weight of 375.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 56865461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).