2-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]isoindole-1,3-dione

C21H13F3N2O3 — CID 57034814

IUPAC2-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]isoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C(=O)N1Cc1cccnc1
InChIInChI=1S/C21H13F3N2O3/c22-21(23,24)14-3-5-15(6-4-14)29-16-7-8-17-18(10-16)20(28)26(19(17)27)12-13-2-1-9-25-11-13/h1-11H,12H2
InChIKeyBXSIHEJHGKDSAJ-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.69
Rot. Bonds4

About 2-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]isoindole-1,3-dione

2-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]isoindole-1,3-dione (PubChem CID 57034814) has the molecular formula C21H13F3N2O3 and a molecular weight of 398.34 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]isoindole-1,3-dione
PubChem CID57034814
Molecular FormulaC21H13F3N2O3
Molecular Weight398.34 g/mol
Exact Mass398.09
IUPAC Name2-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]isoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C(=O)N1Cc1cccnc1
InChIInChI=1S/C21H13F3N2O3/c22-21(23,24)14-3-5-15(6-4-14)29-16-7-8-17-18(10-16)20(28)26(19(17)27)12-13-2-1-9-25-11-13/h1-11H,12H2
InChIKeyBXSIHEJHGKDSAJ-UHFFFAOYSA-N
XLogP4.69
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(2-Phenethylisoindolin-5-yloxy)nicotinamide
CID 44434061
6-(2-Benzylisoindolin-5-yloxy)nicotinamide
CID 44434060
3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44476261
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44543781
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544347
3-oxo-2-(2-pyridin-2-ylethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide
CID 44544444
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544546
3-oxo-2-(2-pyridin-4-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544644
3-oxo-2-(2-pyridin-3-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544645
3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-[[5-(trifluoromethyl)pyridin-2-yl]methyl]-1H-isoindole-1-carboxamide
CID 44544950
2-(2,2-difluoro-2-pyridin-2-ylethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545053
3-oxo-2-(3-pyridin-2-ylpropyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545055

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]isoindole-1,3-dione?
The IUPAC name of 2-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]isoindole-1,3-dione (CID 57034814) is 2-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]isoindole-1,3-dione is O=C1c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C(=O)N1Cc1cccnc1.
What is the InChIKey of 2-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]isoindole-1,3-dione?
The InChIKey is BXSIHEJHGKDSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O3/c22-21(23,24)14-3-5-15(6-4-14)29-16-7-8-17-18(10-16)20(28)26(19(17)27)12-13-2-1-9-25-11-13/h1-11H,12H2.
What are the key properties of 2-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]isoindole-1,3-dione?
2-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]isoindole-1,3-dione has a molecular weight of 398.34 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 57034814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).