6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile

C21H22F3N5O4 — CID 153358155

IUPAC6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C2CCN(C(=O)CCOCCOc3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1
InChIInChI=1S/C21H22F3N5O4/c22-21(23,24)19-17(13-27-28-20(19)31)33-10-9-32-8-5-18(30)29-6-3-15(4-7-29)16-2-1-14(11-25)12-26-16/h1-2,12-13,15H,3-10H2,(H,28,31)
InChIKeyUKYQHZDSLRPFOX-UHFFFAOYSA-N
MW465.43 g/mol
LogP2.25
Rot. Bonds8

About 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile

6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile (PubChem CID 153358155) has the molecular formula C21H22F3N5O4 and a molecular weight of 465.43 g/mol. Its IUPAC name is 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
PubChem CID153358155
Molecular FormulaC21H22F3N5O4
Molecular Weight465.43 g/mol
Exact Mass465.16
IUPAC Name6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C2CCN(C(=O)CCOCCOc3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1
InChIInChI=1S/C21H22F3N5O4/c22-21(23,24)19-17(13-27-28-20(19)31)33-10-9-32-8-5-18(30)29-6-3-15(4-7-29)16-2-1-14(11-25)12-26-16/h1-2,12-13,15H,3-10H2,(H,28,31)
InChIKeyUKYQHZDSLRPFOX-UHFFFAOYSA-N
XLogP2.25
TPSA121.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile (CID 153358155) is 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile is N#Cc1ccc(C2CCN(C(=O)CCOCCOc3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1.
What is the InChIKey of 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is UKYQHZDSLRPFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O4/c22-21(23,24)19-17(13-27-28-20(19)31)33-10-9-32-8-5-18(30)29-6-3-15(4-7-29)16-2-1-14(11-25)12-26-16/h1-2,12-13,15H,3-10H2,(H,28,31).
What are the key properties of 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile?
6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 465.43 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 153358155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).