2-benzyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one

C18H12F3N3O2 — CID 134537694

IUPAC2-benzyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3noc(C(F)(F)F)n3)ccc2CN1Cc1ccccc1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)17-22-15(23-26-17)12-6-7-13-10-24(16(25)14(13)8-12)9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeySYOOTUFFWFTQBC-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.91
Rot. Bonds3

About 2-benzyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one

2-benzyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one (PubChem CID 134537694) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 2-benzyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
PubChem CID134537694
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name2-benzyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3noc(C(F)(F)F)n3)ccc2CN1Cc1ccccc1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)17-22-15(23-26-17)12-6-7-13-10-24(16(25)14(13)8-12)9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeySYOOTUFFWFTQBC-UHFFFAOYSA-N
XLogP3.91
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one (CID 134537694) is 2-benzyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one is O=C1c2cc(-c3noc(C(F)(F)F)n3)ccc2CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
The InChIKey is SYOOTUFFWFTQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c19-18(20,21)17-22-15(23-26-17)12-6-7-13-10-24(16(25)14(13)8-12)9-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 2-benzyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
2-benzyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one has a molecular weight of 359.31 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 134537694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).