2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C23H16F3N3O2 — CID 18548689

IUPAC2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3cccc(Oc4cccc(C(F)(F)F)c4)c3)nc3cccc1c32
InChIInChI=1S/C23H16F3N3O2/c24-23(25,26)15-5-2-7-17(13-15)31-16-6-1-4-14(12-16)21-28-19-9-3-8-18-20(19)29(21)11-10-27-22(18)30/h1-9,12-13H,10-11H2,(H,27,30)
InChIKeyWZBULTXGKXZISZ-UHFFFAOYSA-N
MW423.39 g/mol
LogP5.26
Rot. Bonds3

About 2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 18548689) has the molecular formula C23H16F3N3O2 and a molecular weight of 423.39 g/mol. Its IUPAC name is 2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID18548689
Molecular FormulaC23H16F3N3O2
Molecular Weight423.39 g/mol
Exact Mass423.12
IUPAC Name2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3cccc(Oc4cccc(C(F)(F)F)c4)c3)nc3cccc1c32
InChIInChI=1S/C23H16F3N3O2/c24-23(25,26)15-5-2-7-17(13-15)31-16-6-1-4-14(12-16)21-28-19-9-3-8-18-20(19)29(21)11-10-27-22(18)30/h1-9,12-13H,10-11H2,(H,27,30)
InChIKeyWZBULTXGKXZISZ-UHFFFAOYSA-N
XLogP5.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 18548689) is 2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3cccc(Oc4cccc(C(F)(F)F)c4)c3)nc3cccc1c32.
What is the InChIKey of 2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is WZBULTXGKXZISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O2/c24-23(25,26)15-5-2-7-17(13-15)31-16-6-1-4-14(12-16)21-28-19-9-3-8-18-20(19)29(21)11-10-27-22(18)30/h1-9,12-13H,10-11H2,(H,27,30).
What are the key properties of 2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 423.39 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 18548689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).