6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one

C20H19F3N2O2 — CID 139360295

IUPAC6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)CN(Cc1cc3c(c(C(F)(F)F)c1)CN(C)C3=O)C2
InChIInChI=1S/C20H19F3N2O2/c1-24-11-17-16(19(24)26)5-12(6-18(17)20(21,22)23)8-25-9-13-3-4-15(27-2)7-14(13)10-25/h3-7H,8-11H2,1-2H3
InChIKeyGLUSUSTXIGFUEP-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.82
Rot. Bonds3

About 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360295) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360295
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)CN(Cc1cc3c(c(C(F)(F)F)c1)CN(C)C3=O)C2
InChIInChI=1S/C20H19F3N2O2/c1-24-11-17-16(19(24)26)5-12(6-18(17)20(21,22)23)8-25-9-13-3-4-15(27-2)7-14(13)10-25/h3-7H,8-11H2,1-2H3
InChIKeyGLUSUSTXIGFUEP-UHFFFAOYSA-N
XLogP3.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360295) is 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one is COc1ccc2c(c1)CN(Cc1cc3c(c(C(F)(F)F)c1)CN(C)C3=O)C2.
What is the InChIKey of 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is GLUSUSTXIGFUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c1-24-11-17-16(19(24)26)5-12(6-18(17)20(21,22)23)8-25-9-13-3-4-15(27-2)7-14(13)10-25/h3-7H,8-11H2,1-2H3.
What are the key properties of 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 376.38 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).