3-[6-[3,5-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-9-cyclobutyl-3,9-diazaspiro[5.5]undecane

C25H28F6N4 — CID 59818730

IUPAC3-[6-[3,5-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-9-cyclobutyl-3,9-diazaspiro[5.5]undecane
SMILESFC(F)(F)c1cc(-c2ccc(N3CCC4(CC3)CCN(C3CCC3)CC4)nn2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F6N4/c26-24(27,28)18-14-17(15-19(16-18)25(29,30)31)21-4-5-22(33-32-21)35-12-8-23(9-13-35)6-10-34(11-7-23)20-2-1-3-20/h4-5,14-16,20H,1-3,6-13H2
InChIKeyZTNQTNKOAZZAEG-UHFFFAOYSA-N
MW498.52 g/mol
LogP6.42
Rot. Bonds3

About 3-[6-[3,5-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-9-cyclobutyl-3,9-diazaspiro[5.5]undecane

3-[6-[3,5-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-9-cyclobutyl-3,9-diazaspiro[5.5]undecane (PubChem CID 59818730) has the molecular formula C25H28F6N4 and a molecular weight of 498.52 g/mol. Its IUPAC name is 3-[6-[3,5-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-9-cyclobutyl-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[6-[3,5-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-9-cyclobutyl-3,9-diazaspiro[5.5]undecane
PubChem CID59818730
Molecular FormulaC25H28F6N4
Molecular Weight498.52 g/mol
Exact Mass498.22
IUPAC Name3-[6-[3,5-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-9-cyclobutyl-3,9-diazaspiro[5.5]undecane
SMILESFC(F)(F)c1cc(-c2ccc(N3CCC4(CC3)CCN(C3CCC3)CC4)nn2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F6N4/c26-24(27,28)18-14-17(15-19(16-18)25(29,30)31)21-4-5-22(33-32-21)35-12-8-23(9-13-35)6-10-34(11-7-23)20-2-1-3-20/h4-5,14-16,20H,1-3,6-13H2
InChIKeyZTNQTNKOAZZAEG-UHFFFAOYSA-N
XLogP6.42
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3,5-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-9-cyclobutyl-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[6-[3,5-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-9-cyclobutyl-3,9-diazaspiro[5.5]undecane (CID 59818730) is 3-[6-[3,5-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-9-cyclobutyl-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-[6-[3,5-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-9-cyclobutyl-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[6-[3,5-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-9-cyclobutyl-3,9-diazaspiro[5.5]undecane is FC(F)(F)c1cc(-c2ccc(N3CCC4(CC3)CCN(C3CCC3)CC4)nn2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[6-[3,5-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-9-cyclobutyl-3,9-diazaspiro[5.5]undecane?
The InChIKey is ZTNQTNKOAZZAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6N4/c26-24(27,28)18-14-17(15-19(16-18)25(29,30)31)21-4-5-22(33-32-21)35-12-8-23(9-13-35)6-10-34(11-7-23)20-2-1-3-20/h4-5,14-16,20H,1-3,6-13H2.
What are the key properties of 3-[6-[3,5-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-9-cyclobutyl-3,9-diazaspiro[5.5]undecane?
3-[6-[3,5-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-9-cyclobutyl-3,9-diazaspiro[5.5]undecane has a molecular weight of 498.52 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3,5-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-9-cyclobutyl-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 59818730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).