2-[2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C23H14F3N3O2 — CID 175546045

IUPAC2-[2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cccc(C(F)(F)F)c2CN1c1cccc(-c2ccccc2)c1-c1nnco1
InChIInChI=1S/C23H14F3N3O2/c24-23(25,26)18-10-4-9-16-17(18)12-29(22(16)30)19-11-5-8-15(14-6-2-1-3-7-14)20(19)21-28-27-13-31-21/h1-11,13H,12H2
InChIKeyRIGWFUWUHINOMK-UHFFFAOYSA-N
MW421.38 g/mol
LogP5.58
Rot. Bonds3

About 2-[2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 175546045) has the molecular formula C23H14F3N3O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 2-[2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID175546045
Molecular FormulaC23H14F3N3O2
Molecular Weight421.38 g/mol
Exact Mass421.10
IUPAC Name2-[2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cccc(C(F)(F)F)c2CN1c1cccc(-c2ccccc2)c1-c1nnco1
InChIInChI=1S/C23H14F3N3O2/c24-23(25,26)18-10-4-9-16-17(18)12-29(22(16)30)19-11-5-8-15(14-6-2-1-3-7-14)20(19)21-28-27-13-31-21/h1-11,13H,12H2
InChIKeyRIGWFUWUHINOMK-UHFFFAOYSA-N
XLogP5.58
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 175546045) is 2-[2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is O=C1c2cccc(C(F)(F)F)c2CN1c1cccc(-c2ccccc2)c1-c1nnco1.
What is the InChIKey of 2-[2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is RIGWFUWUHINOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O2/c24-23(25,26)18-10-4-9-16-17(18)12-29(22(16)30)19-11-5-8-15(14-6-2-1-3-7-14)20(19)21-28-27-13-31-21/h1-11,13H,12H2.
What are the key properties of 2-[2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 421.38 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 175546045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).