1-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene

C24H19F6N3O — CID 56848372

IUPAC1-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
SMILESFC(F)(F)c1ccc(C23CCN(CC2)Cc2cc(Oc4ccc(C(F)(F)F)nn4)ccc23)cc1
InChIInChI=1S/C24H19F6N3O/c25-23(26,27)17-3-1-16(2-4-17)22-9-11-33(12-10-22)14-15-13-18(5-6-19(15)22)34-21-8-7-20(31-32-21)24(28,29)30/h1-8,13H,9-12,14H2
InChIKeyCFCQNYUGCHNQOU-UHFFFAOYSA-N
MW479.42 g/mol
LogP6.20
Rot. Bonds3

About 1-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene

1-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (PubChem CID 56848372) has the molecular formula C24H19F6N3O and a molecular weight of 479.42 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
PubChem CID56848372
Molecular FormulaC24H19F6N3O
Molecular Weight479.42 g/mol
Exact Mass479.14
IUPAC Name1-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
SMILESFC(F)(F)c1ccc(C23CCN(CC2)Cc2cc(Oc4ccc(C(F)(F)F)nn4)ccc23)cc1
InChIInChI=1S/C24H19F6N3O/c25-23(26,27)17-3-1-16(2-4-17)22-9-11-33(12-10-22)14-15-13-18(5-6-19(15)22)34-21-8-7-20(31-32-21)24(28,29)30/h1-8,13H,9-12,14H2
InChIKeyCFCQNYUGCHNQOU-UHFFFAOYSA-N
XLogP6.20
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (CID 56848372) is 1-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is FC(F)(F)c1ccc(C23CCN(CC2)Cc2cc(Oc4ccc(C(F)(F)F)nn4)ccc23)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The InChIKey is CFCQNYUGCHNQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N3O/c25-23(26,27)17-3-1-16(2-4-17)22-9-11-33(12-10-22)14-15-13-18(5-6-19(15)22)34-21-8-7-20(31-32-21)24(28,29)30/h1-8,13H,9-12,14H2.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
1-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene has a molecular weight of 479.42 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 56848372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).