2-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one

C18H18F5N3O — CID 171690440

IUPAC2-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESO=c1ccc(C(F)(F)F)nn1CC1CCN(Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C18H18F5N3O/c19-14-1-2-15(20)13(9-14)11-25-7-5-12(6-8-25)10-26-17(27)4-3-16(24-26)18(21,22)23/h1-4,9,12H,5-8,10-11H2
InChIKeyFIPKTNMYGBGBHJ-UHFFFAOYSA-N
MW387.35 g/mol
LogP3.45
Rot. Bonds4

About 2-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one

2-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 171690440) has the molecular formula C18H18F5N3O and a molecular weight of 387.35 g/mol. Its IUPAC name is 2-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
PubChem CID171690440
Molecular FormulaC18H18F5N3O
Molecular Weight387.35 g/mol
Exact Mass387.14
IUPAC Name2-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESO=c1ccc(C(F)(F)F)nn1CC1CCN(Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C18H18F5N3O/c19-14-1-2-15(20)13(9-14)11-25-7-5-12(6-8-25)10-26-17(27)4-3-16(24-26)18(21,22)23/h1-4,9,12H,5-8,10-11H2
InChIKeyFIPKTNMYGBGBHJ-UHFFFAOYSA-N
XLogP3.45
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (CID 171690440) is 2-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is O=c1ccc(C(F)(F)F)nn1CC1CCN(Cc2cc(F)ccc2F)CC1.
What is the InChIKey of 2-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is FIPKTNMYGBGBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3O/c19-14-1-2-15(20)13(9-14)11-25-7-5-12(6-8-25)10-26-17(27)4-3-16(24-26)18(21,22)23/h1-4,9,12H,5-8,10-11H2.
What are the key properties of 2-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
2-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 387.35 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 171690440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).