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

C17H17F4N3O2 — CID 30869577

IUPAC5-piperidin-1-yl-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]pyridazin-3-one
SMILESCOc1c(F)c(F)c(Cn2ncc(N3CCCCC3)cc2=O)c(F)c1F
InChIInChI=1S/C17H17F4N3O2/c1-26-17-15(20)13(18)11(14(19)16(17)21)9-24-12(25)7-10(8-22-24)23-5-3-2-4-6-23/h7-8H,2-6,9H2,1H3
InChIKeySSFFDSIBVAWSTG-UHFFFAOYSA-N
MW371.33 g/mol
LogP2.85
Rot. Bonds4

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

5-piperidin-1-yl-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]pyridazin-3-one (PubChem CID 30869577) has the molecular formula C17H17F4N3O2 and a molecular weight of 371.33 g/mol. Its IUPAC name is 5-piperidin-1-yl-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-piperidin-1-yl-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]pyridazin-3-one
PubChem CID30869577
Molecular FormulaC17H17F4N3O2
Molecular Weight371.33 g/mol
Exact Mass371.13
IUPAC Name5-piperidin-1-yl-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]pyridazin-3-one
SMILESCOc1c(F)c(F)c(Cn2ncc(N3CCCCC3)cc2=O)c(F)c1F
InChIInChI=1S/C17H17F4N3O2/c1-26-17-15(20)13(18)11(14(19)16(17)21)9-24-12(25)7-10(8-22-24)23-5-3-2-4-6-23/h7-8H,2-6,9H2,1H3
InChIKeySSFFDSIBVAWSTG-UHFFFAOYSA-N
XLogP2.85
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-piperidin-1-yl-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]pyridazin-3-one?
The IUPAC name of 5-piperidin-1-yl-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]pyridazin-3-one (CID 30869577) is 5-piperidin-1-yl-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 5-piperidin-1-yl-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]pyridazin-3-one?
The canonical SMILES for 5-piperidin-1-yl-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]pyridazin-3-one is COc1c(F)c(F)c(Cn2ncc(N3CCCCC3)cc2=O)c(F)c1F.
What is the InChIKey of 5-piperidin-1-yl-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]pyridazin-3-one?
The InChIKey is SSFFDSIBVAWSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3O2/c1-26-17-15(20)13(18)11(14(19)16(17)21)9-24-12(25)7-10(8-22-24)23-5-3-2-4-6-23/h7-8H,2-6,9H2,1H3.
What are the key properties of 5-piperidin-1-yl-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]pyridazin-3-one?
5-piperidin-1-yl-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]pyridazin-3-one has a molecular weight of 371.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperidin-1-yl-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 30869577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).