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

C23H14F3N3O2 — CID 165410660

IUPAC2-[3-[2-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cccc(C(F)(F)F)c2CN1c1cccc(-c2ccccc2-c2nnco2)c1
InChIInChI=1S/C23H14F3N3O2/c24-23(25,26)20-10-4-9-18-19(20)12-29(22(18)30)15-6-3-5-14(11-15)16-7-1-2-8-17(16)21-28-27-13-31-21/h1-11,13H,12H2
InChIKeyMORWDSUSVQSLPL-UHFFFAOYSA-N
MW421.38 g/mol
LogP5.58
Rot. Bonds3

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

2-[3-[2-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165410660) has the molecular formula C23H14F3N3O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 2-[3-[2-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[2-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165410660
Molecular FormulaC23H14F3N3O2
Molecular Weight421.38 g/mol
Exact Mass421.10
IUPAC Name2-[3-[2-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cccc(C(F)(F)F)c2CN1c1cccc(-c2ccccc2-c2nnco2)c1
InChIInChI=1S/C23H14F3N3O2/c24-23(25,26)20-10-4-9-18-19(20)12-29(22(18)30)15-6-3-5-14(11-15)16-7-1-2-8-17(16)21-28-27-13-31-21/h1-11,13H,12H2
InChIKeyMORWDSUSVQSLPL-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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Related Compounds

4',4'-difluoro-6-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]spiro[1H-indole-3,1'-cyclohexane]-2-one
CID 44250819
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(1,3,4-oxadiazol-2-yl)benzonitrile
CID 118692155
2-[3-Pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 146424927
2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350507
US12202823, Example 15
CID 155212772
2,6-difluoro-N-[4-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]benzamide
CID 58683781
2,3-difluoro-N-[4-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]benzamide
CID 69180992
N-phenyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]benzamide
CID 126544304
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one
CID 137472358
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,5-difluorophenyl)phenyl]-3H-isoindol-1-one
CID 137472503
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-fluorophenyl)phenyl]-3H-isoindol-1-one
CID 137472651
3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-6-fluorophenyl]benzonitrile
CID 138597635

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[2-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165410660) is 2-[3-[2-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[2-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[2-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is O=C1c2cccc(C(F)(F)F)c2CN1c1cccc(-c2ccccc2-c2nnco2)c1.
What is the InChIKey of 2-[3-[2-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is MORWDSUSVQSLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O2/c24-23(25,26)20-10-4-9-18-19(20)12-29(22(18)30)15-6-3-5-14(11-15)16-7-1-2-8-17(16)21-28-27-13-31-21/h1-11,13H,12H2.
What are the key properties of 2-[3-[2-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[2-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-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-[3-[2-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165410660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).