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

C19H14F3N3O2 — CID 139361208

IUPAC2-[3-[2-(1,3,4-oxadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cccc(C(F)(F)F)c2CN1c1cccc(CCc2nnco2)c1
InChIInChI=1S/C19H14F3N3O2/c20-19(21,22)16-6-2-5-14-15(16)10-25(18(14)26)13-4-1-3-12(9-13)7-8-17-24-23-11-27-17/h1-6,9,11H,7-8,10H2
InChIKeySVKRBACBLJHGHZ-UHFFFAOYSA-N
MW373.33 g/mol
LogP4.03
Rot. Bonds4

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

2-[3-[2-(1,3,4-oxadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139361208) has the molecular formula C19H14F3N3O2 and a molecular weight of 373.33 g/mol. Its IUPAC name is 2-[3-[2-(1,3,4-oxadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[2-(1,3,4-oxadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139361208
Molecular FormulaC19H14F3N3O2
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name2-[3-[2-(1,3,4-oxadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cccc(C(F)(F)F)c2CN1c1cccc(CCc2nnco2)c1
InChIInChI=1S/C19H14F3N3O2/c20-19(21,22)16-6-2-5-14-15(16)10-25(18(14)26)13-4-1-3-12(9-13)7-8-17-24-23-11-27-17/h1-6,9,11H,7-8,10H2
InChIKeySVKRBACBLJHGHZ-UHFFFAOYSA-N
XLogP4.03
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1,3,4-oxadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[2-(1,3,4-oxadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139361208) is 2-[3-[2-(1,3,4-oxadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[2-(1,3,4-oxadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[2-(1,3,4-oxadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is O=C1c2cccc(C(F)(F)F)c2CN1c1cccc(CCc2nnco2)c1.
What is the InChIKey of 2-[3-[2-(1,3,4-oxadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is SVKRBACBLJHGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2/c20-19(21,22)16-6-2-5-14-15(16)10-25(18(14)26)13-4-1-3-12(9-13)7-8-17-24-23-11-27-17/h1-6,9,11H,7-8,10H2.
What are the key properties of 2-[3-[2-(1,3,4-oxadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[2-(1,3,4-oxadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 373.33 g/mol, XLogP of 4.03, 4 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)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139361208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).