3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-6-fluorophenyl]benzonitrile

C24H13F3N4O2 — CID 138597635

IUPAC3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-6-fluorophenyl]benzonitrile
SMILESN#Cc1cccc(-c2c(F)cccc2N2Cc3ccc(-c4nnc(C(F)F)o4)cc3C2=O)c1
InChIInChI=1S/C24H13F3N4O2/c25-18-5-2-6-19(20(18)14-4-1-3-13(9-14)11-28)31-12-16-8-7-15(10-17(16)24(31)32)22-29-30-23(33-22)21(26)27/h1-10,21H,12H2
InChIKeyMEPFNMAEIAPCIK-UHFFFAOYSA-N
MW446.39 g/mol
LogP5.51
Rot. Bonds4

About 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-6-fluorophenyl]benzonitrile

3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-6-fluorophenyl]benzonitrile (PubChem CID 138597635) has the molecular formula C24H13F3N4O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-6-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-6-fluorophenyl]benzonitrile
PubChem CID138597635
Molecular FormulaC24H13F3N4O2
Molecular Weight446.39 g/mol
Exact Mass446.10
IUPAC Name3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-6-fluorophenyl]benzonitrile
SMILESN#Cc1cccc(-c2c(F)cccc2N2Cc3ccc(-c4nnc(C(F)F)o4)cc3C2=O)c1
InChIInChI=1S/C24H13F3N4O2/c25-18-5-2-6-19(20(18)14-4-1-3-13(9-14)11-28)31-12-16-8-7-15(10-17(16)24(31)32)22-29-30-23(33-22)21(26)27/h1-10,21H,12H2
InChIKeyMEPFNMAEIAPCIK-UHFFFAOYSA-N
XLogP5.51
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-N-methyl-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 10158364
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)-2,3,4,5,6,7-hexahydro-1H-cyclopentapyrimidin-4-yl]-3-(5-methyl-[1,3,4]oxadiazol-2-yl)-benzonitrile
CID 118692139
US12202823, Example 15
CID 155212772
US12202823, Example 19
CID 155233441
(3S)-3-(4-fluorophenyl)-1-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]indol-2-one
CID 134954698
[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone
CID 71984066
2-benzyl-4-fluoro-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
CID 137472317
2-(2-bromo-4-fluorophenyl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
CID 137472331
2-[3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]phenyl]phenoxy]acetonitrile
CID 137472345
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-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-3H-isoindol-1-one
CID 137472428

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-6-fluorophenyl]benzonitrile?
The IUPAC name of 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-6-fluorophenyl]benzonitrile (CID 138597635) is 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-6-fluorophenyl]benzonitrile.
What is the SMILES notation for 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-6-fluorophenyl]benzonitrile?
The canonical SMILES for 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-6-fluorophenyl]benzonitrile is N#Cc1cccc(-c2c(F)cccc2N2Cc3ccc(-c4nnc(C(F)F)o4)cc3C2=O)c1.
What is the InChIKey of 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-6-fluorophenyl]benzonitrile?
The InChIKey is MEPFNMAEIAPCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F3N4O2/c25-18-5-2-6-19(20(18)14-4-1-3-13(9-14)11-28)31-12-16-8-7-15(10-17(16)24(31)32)22-29-30-23(33-22)21(26)27/h1-10,21H,12H2.
What are the key properties of 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-6-fluorophenyl]benzonitrile?
3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-6-fluorophenyl]benzonitrile has a molecular weight of 446.39 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-6-fluorophenyl]benzonitrile is sourced from PubChem (CID 138597635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).