2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one

C18H21F2N3O — CID 126863952

IUPAC2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC2CCN(Cc3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C18H21F2N3O/c1-13-2-5-18(24)23(21-13)12-14-6-8-22(9-7-14)11-15-3-4-16(19)17(20)10-15/h2-5,10,14H,6-9,11-12H2,1H3
InChIKeyHDWDDLHTGATLQO-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.74
Rot. Bonds4

About 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one

2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one (PubChem CID 126863952) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one
PubChem CID126863952
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Name2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC2CCN(Cc3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C18H21F2N3O/c1-13-2-5-18(24)23(21-13)12-14-6-8-22(9-7-14)11-15-3-4-16(19)17(20)10-15/h2-5,10,14H,6-9,11-12H2,1H3
InChIKeyHDWDDLHTGATLQO-UHFFFAOYSA-N
XLogP2.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863512
2-[[1-[(2-cyclopropylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one
CID 126864046
2-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-6-methylpyridazin-3-one
CID 126863941
6-methyl-2-[[1-(1,2,5-oxadiazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126864063
6-methyl-2-[[1-[(2-methylpyrimidin-4-yl)methyl]piperidin-4-yl]methyl]pyridazin-3-one
CID 126864051
2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-methylpyridazin-3-one
CID 126863942
2-[[1-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one
CID 126864225
2-[[1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one
CID 126864090
6-methyl-2-[[1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126864099
6-methyl-2-[[1-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126864089
2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-methylpyridazin-3-one
CID 126864188
6-methyl-2-[[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]pyridazin-3-one
CID 126864091

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one (CID 126863952) is 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CC2CCN(Cc3ccc(F)c(F)c3)CC2)n1.
What is the InChIKey of 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one?
The InChIKey is HDWDDLHTGATLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-13-2-5-18(24)23(21-13)12-14-6-8-22(9-7-14)11-15-3-4-16(19)17(20)10-15/h2-5,10,14H,6-9,11-12H2,1H3.
What are the key properties of 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one?
2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one has a molecular weight of 333.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 126863952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).