2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-4-yl]benzonitrile

C17H15F3N4O — CID 118108186

IUPAC2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-4-yl]benzonitrile
SMILESN#Cc1ccccc1C1CCN(c2cn[nH]c(=O)c2C(F)(F)F)CC1
InChIInChI=1S/C17H15F3N4O/c18-17(19,20)15-14(10-22-23-16(15)25)24-7-5-11(6-8-24)13-4-2-1-3-12(13)9-21/h1-4,10-11H,5-8H2,(H,23,25)
InChIKeyUKJKCCQGMHRVKK-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.04
Rot. Bonds2

About 2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-4-yl]benzonitrile

2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-4-yl]benzonitrile (PubChem CID 118108186) has the molecular formula C17H15F3N4O and a molecular weight of 348.33 g/mol. Its IUPAC name is 2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-4-yl]benzonitrile
PubChem CID118108186
Molecular FormulaC17H15F3N4O
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-4-yl]benzonitrile
SMILESN#Cc1ccccc1C1CCN(c2cn[nH]c(=O)c2C(F)(F)F)CC1
InChIInChI=1S/C17H15F3N4O/c18-17(19,20)15-14(10-22-23-16(15)25)24-7-5-11(6-8-24)13-4-2-1-3-12(13)9-21/h1-4,10-11H,5-8H2,(H,23,25)
InChIKeyUKJKCCQGMHRVKK-UHFFFAOYSA-N
XLogP3.04
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-4-yl]benzonitrile (CID 118108186) is 2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-4-yl]benzonitrile is N#Cc1ccccc1C1CCN(c2cn[nH]c(=O)c2C(F)(F)F)CC1.
What is the InChIKey of 2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-4-yl]benzonitrile?
The InChIKey is UKJKCCQGMHRVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O/c18-17(19,20)15-14(10-22-23-16(15)25)24-7-5-11(6-8-24)13-4-2-1-3-12(13)9-21/h1-4,10-11H,5-8H2,(H,23,25).
What are the key properties of 2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-4-yl]benzonitrile?
2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-4-yl]benzonitrile has a molecular weight of 348.33 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 118108186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).