3-hydroxy-2-(2-methylpropyl)-5-(trifluoromethyl)-3H-isoindol-1-one;3-hydroxy-2-(2-methylpropyl)-6-(trifluoromethyl)-3H-isoindol-1-one

C26H28F6N2O4 — CID 158459935

IUPAC3-hydroxy-2-(2-methylpropyl)-5-(trifluoromethyl)-3H-isoindol-1-one;3-hydroxy-2-(2-methylpropyl)-6-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)CN1C(=O)c2cc(C(F)(F)F)ccc2C1O.CC(C)CN1C(=O)c2ccc(C(F)(F)F)cc2C1O
InChIInChI=1S/2C13H14F3NO2/c2*1-7(2)6-17-11(18)9-4-3-8(13(14,15)16)5-10(9)12(17)19/h3-5,7,12,19H,6H2,1-2H3;3-5,7,11,18H,6H2,1-2H3
InChIKeyHFAUHGRHGOVHRS-UHFFFAOYSA-N
MW546.51 g/mol
LogP5.62
Rot. Bonds4

About 3-hydroxy-2-(2-methylpropyl)-5-(trifluoromethyl)-3H-isoindol-1-one;3-hydroxy-2-(2-methylpropyl)-6-(trifluoromethyl)-3H-isoindol-1-one

3-hydroxy-2-(2-methylpropyl)-5-(trifluoromethyl)-3H-isoindol-1-one;3-hydroxy-2-(2-methylpropyl)-6-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 158459935) has the molecular formula C26H28F6N2O4 and a molecular weight of 546.51 g/mol. Its IUPAC name is 3-hydroxy-2-(2-methylpropyl)-5-(trifluoromethyl)-3H-isoindol-1-one;3-hydroxy-2-(2-methylpropyl)-6-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-methylpropyl)-5-(trifluoromethyl)-3H-isoindol-1-one;3-hydroxy-2-(2-methylpropyl)-6-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID158459935
Molecular FormulaC26H28F6N2O4
Molecular Weight546.51 g/mol
Exact Mass546.20
IUPAC Name3-hydroxy-2-(2-methylpropyl)-5-(trifluoromethyl)-3H-isoindol-1-one;3-hydroxy-2-(2-methylpropyl)-6-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)CN1C(=O)c2cc(C(F)(F)F)ccc2C1O.CC(C)CN1C(=O)c2ccc(C(F)(F)F)cc2C1O
InChIInChI=1S/2C13H14F3NO2/c2*1-7(2)6-17-11(18)9-4-3-8(13(14,15)16)5-10(9)12(17)19/h3-5,7,12,19H,6H2,1-2H3;3-5,7,11,18H,6H2,1-2H3
InChIKeyHFAUHGRHGOVHRS-UHFFFAOYSA-N
XLogP5.62
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.51
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-3-hydroxy-2,3-dihydro-1H-isoindol-1-one
CID 3240743
2-[7-(5-Carboxy-1,3-dioxo-2,3-dihydro-1H-isoindol-2-YL)heptyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 3100254
2-[2-(2-Fluorophenyl)ethyl]-3-hydroxy-3-methylisoindol-1-one
CID 3237528
1-hydroxy-N-[2-(3-methylphenyl)ethyl]-3-oxo-2-propyl-1H-isoindole-5-carboxamide
CID 5308555
N-cyclopentyl-1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxamide
CID 5309505
3-Benzyl-3-hydroxy-2-isobutyl-2,3-dihydro-isoindol-1-one
CID 2898388
3-hydroxy-2-(1-phenylethyl)-3H-isoindol-1-one
CID 9550759
3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
CID 10747379
3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 10747380
2-[3-(4-(4-Fluorophenyl)-1,2,3,6-tetrahydro-1-pyridyl)propyl]-3-hydroxy-1-isoindolinone
CID 14476370
3-benzyl-3-hydroxy-2-(3-hydroxypropyl)-2,3-dihydro-1H-isoindol-1-one
CID 4693508
2-[2-Hydroxy-2-(4-methylphenyl)ethyl]isoindole-1,3-dione
CID 13462650

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-methylpropyl)-5-(trifluoromethyl)-3H-isoindol-1-one;3-hydroxy-2-(2-methylpropyl)-6-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 3-hydroxy-2-(2-methylpropyl)-5-(trifluoromethyl)-3H-isoindol-1-one;3-hydroxy-2-(2-methylpropyl)-6-(trifluoromethyl)-3H-isoindol-1-one (CID 158459935) is 3-hydroxy-2-(2-methylpropyl)-5-(trifluoromethyl)-3H-isoindol-1-one;3-hydroxy-2-(2-methylpropyl)-6-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-hydroxy-2-(2-methylpropyl)-5-(trifluoromethyl)-3H-isoindol-1-one;3-hydroxy-2-(2-methylpropyl)-6-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 3-hydroxy-2-(2-methylpropyl)-5-(trifluoromethyl)-3H-isoindol-1-one;3-hydroxy-2-(2-methylpropyl)-6-(trifluoromethyl)-3H-isoindol-1-one is CC(C)CN1C(=O)c2cc(C(F)(F)F)ccc2C1O.CC(C)CN1C(=O)c2ccc(C(F)(F)F)cc2C1O.
What is the InChIKey of 3-hydroxy-2-(2-methylpropyl)-5-(trifluoromethyl)-3H-isoindol-1-one;3-hydroxy-2-(2-methylpropyl)-6-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is HFAUHGRHGOVHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14F3NO2/c2*1-7(2)6-17-11(18)9-4-3-8(13(14,15)16)5-10(9)12(17)19/h3-5,7,12,19H,6H2,1-2H3;3-5,7,11,18H,6H2,1-2H3.
What are the key properties of 3-hydroxy-2-(2-methylpropyl)-5-(trifluoromethyl)-3H-isoindol-1-one;3-hydroxy-2-(2-methylpropyl)-6-(trifluoromethyl)-3H-isoindol-1-one?
3-hydroxy-2-(2-methylpropyl)-5-(trifluoromethyl)-3H-isoindol-1-one;3-hydroxy-2-(2-methylpropyl)-6-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 546.51 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-methylpropyl)-5-(trifluoromethyl)-3H-isoindol-1-one;3-hydroxy-2-(2-methylpropyl)-6-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 158459935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).