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

C20H16F3N3O2 — CID 139350507

IUPAC2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nnco1)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C20H16F3N3O2/c1-12(8-18-25-24-11-28-18)13-4-2-5-14(9-13)26-10-16-15(19(26)27)6-3-7-17(16)20(21,22)23/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1
InChIKeyRUGDFBXYXWCOEQ-GFCCVEGCSA-N
MW387.36 g/mol
LogP4.59
Rot. Bonds4

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

2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350507) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350507
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nnco1)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C20H16F3N3O2/c1-12(8-18-25-24-11-28-18)13-4-2-5-14(9-13)26-10-16-15(19(26)27)6-3-7-17(16)20(21,22)23/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1
InChIKeyRUGDFBXYXWCOEQ-GFCCVEGCSA-N
XLogP4.59
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350507) is 2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](Cc1nnco1)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is RUGDFBXYXWCOEQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-12(8-18-25-24-11-28-18)13-4-2-5-14(9-13)26-10-16-15(19(26)27)6-3-7-17(16)20(21,22)23/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1.
What are the key properties of 2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 387.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).