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

C23H19ClF3N3O — CID 56848212

IUPAC1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
SMILESFC(F)(F)c1ccc(Oc2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)nn1
InChIInChI=1S/C23H19ClF3N3O/c24-17-3-1-16(2-4-17)22-9-11-30(12-10-22)14-15-13-18(5-6-19(15)22)31-21-8-7-20(28-29-21)23(25,26)27/h1-8,13H,9-12,14H2
InChIKeyVQELKPWZCFCRFB-UHFFFAOYSA-N
MW445.87 g/mol
LogP5.84
Rot. Bonds3

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

1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (PubChem CID 56848212) has the molecular formula C23H19ClF3N3O and a molecular weight of 445.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-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-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
PubChem CID56848212
Molecular FormulaC23H19ClF3N3O
Molecular Weight445.87 g/mol
Exact Mass445.12
IUPAC Name1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
SMILESFC(F)(F)c1ccc(Oc2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)nn1
InChIInChI=1S/C23H19ClF3N3O/c24-17-3-1-16(2-4-17)22-9-11-30(12-10-22)14-15-13-18(5-6-19(15)22)31-21-8-7-20(28-29-21)23(25,26)27/h1-8,13H,9-12,14H2
InChIKeyVQELKPWZCFCRFB-UHFFFAOYSA-N
XLogP5.84
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.87
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-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-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (CID 56848212) is 1-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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(Oc2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)nn1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The InChIKey is VQELKPWZCFCRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O/c24-17-3-1-16(2-4-17)22-9-11-30(12-10-22)14-15-13-18(5-6-19(15)22)31-21-8-7-20(28-29-21)23(25,26)27/h1-8,13H,9-12,14H2.
What are the key properties of 1-(4-chlorophenyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]oxy-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
1-(4-chlorophenyl)-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 445.87 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-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 56848212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).