[4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 3-(trifluoromethyl)benzoate

C23H14F3N3O2 — CID 2767848

IUPAC[4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 3-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc(-c2nccc(-c3ccccn3)n2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H14F3N3O2/c24-23(25,26)17-5-3-4-16(14-17)22(30)31-18-9-7-15(8-10-18)21-28-13-11-20(29-21)19-6-1-2-12-27-19/h1-14H
InChIKeyGNPPJOXZHDGDPE-UHFFFAOYSA-N
MW421.38 g/mol
LogP5.44
Rot. Bonds4

About [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 3-(trifluoromethyl)benzoate

[4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 3-(trifluoromethyl)benzoate (PubChem CID 2767848) has the molecular formula C23H14F3N3O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 3-(trifluoromethyl)benzoate
PubChem CID2767848
Molecular FormulaC23H14F3N3O2
Molecular Weight421.38 g/mol
Exact Mass421.10
IUPAC Name[4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 3-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc(-c2nccc(-c3ccccn3)n2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H14F3N3O2/c24-23(25,26)17-5-3-4-16(14-17)22(30)31-18-9-7-15(8-10-18)21-28-13-11-20(29-21)19-6-1-2-12-27-19/h1-14H
InChIKeyGNPPJOXZHDGDPE-UHFFFAOYSA-N
XLogP5.44
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 3-(trifluoromethyl)benzoate (CID 2767848) is [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 3-(trifluoromethyl)benzoate is O=C(Oc1ccc(-c2nccc(-c3ccccn3)n2)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 3-(trifluoromethyl)benzoate?
The InChIKey is GNPPJOXZHDGDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O2/c24-23(25,26)17-5-3-4-16(14-17)22(30)31-18-9-7-15(8-10-18)21-28-13-11-20(29-21)19-6-1-2-12-27-19/h1-14H.
What are the key properties of [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 3-(trifluoromethyl)benzoate?
[4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 421.38 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 2767848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).