6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,5-difluorophenyl)phenyl]-3H-isoindol-1-one

C23H13F4N3O2 — CID 137472503

IUPAC6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,5-difluorophenyl)phenyl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1c1ccccc1-c1cc(F)ccc1F
InChIInChI=1S/C23H13F4N3O2/c24-14-7-8-18(25)17(10-14)15-3-1-2-4-19(15)30-11-13-6-5-12(9-16(13)23(30)31)21-28-29-22(32-21)20(26)27/h1-10,20H,11H2
InChIKeyFLAIOBHNJZQQMY-UHFFFAOYSA-N
MW439.37 g/mol
LogP5.78
Rot. Bonds4

About 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,5-difluorophenyl)phenyl]-3H-isoindol-1-one

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,5-difluorophenyl)phenyl]-3H-isoindol-1-one (PubChem CID 137472503) has the molecular formula C23H13F4N3O2 and a molecular weight of 439.37 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,5-difluorophenyl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,5-difluorophenyl)phenyl]-3H-isoindol-1-one
PubChem CID137472503
Molecular FormulaC23H13F4N3O2
Molecular Weight439.37 g/mol
Exact Mass439.09
IUPAC Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,5-difluorophenyl)phenyl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1c1ccccc1-c1cc(F)ccc1F
InChIInChI=1S/C23H13F4N3O2/c24-14-7-8-18(25)17(10-14)15-3-1-2-4-19(15)30-11-13-6-5-12(9-16(13)23(30)31)21-28-29-22(32-21)20(26)27/h1-10,20H,11H2
InChIKeyFLAIOBHNJZQQMY-UHFFFAOYSA-N
XLogP5.78
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.37
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,5-difluorophenyl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,5-difluorophenyl)phenyl]-3H-isoindol-1-one (CID 137472503) is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,5-difluorophenyl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,5-difluorophenyl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,5-difluorophenyl)phenyl]-3H-isoindol-1-one is O=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1c1ccccc1-c1cc(F)ccc1F.
What is the InChIKey of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,5-difluorophenyl)phenyl]-3H-isoindol-1-one?
The InChIKey is FLAIOBHNJZQQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F4N3O2/c24-14-7-8-18(25)17(10-14)15-3-1-2-4-19(15)30-11-13-6-5-12(9-16(13)23(30)31)21-28-29-22(32-21)20(26)27/h1-10,20H,11H2.
What are the key properties of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,5-difluorophenyl)phenyl]-3H-isoindol-1-one?
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,5-difluorophenyl)phenyl]-3H-isoindol-1-one has a molecular weight of 439.37 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,5-difluorophenyl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 137472503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).