4-[4-[(dimethylamino)methyl]-1,3-dihydroxy-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C20H18F3N3O3 — CID 90759781

IUPAC4-[4-[(dimethylamino)methyl]-1,3-dihydroxy-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN(C)CC12C=CC(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C20H18F3N3O3/c1-18-6-7-19(29-18,10-25(2)3)15-14(18)16(27)26(17(15)28)12-5-4-11(9-24)13(8-12)20(21,22)23/h4-8,27-28H,10H2,1-3H3
InChIKeyVTWVHYUEFNUBLQ-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.35
Rot. Bonds3

About 4-[4-[(dimethylamino)methyl]-1,3-dihydroxy-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[(dimethylamino)methyl]-1,3-dihydroxy-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90759781) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 4-[4-[(dimethylamino)methyl]-1,3-dihydroxy-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(dimethylamino)methyl]-1,3-dihydroxy-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90759781
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name4-[4-[(dimethylamino)methyl]-1,3-dihydroxy-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN(C)CC12C=CC(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C20H18F3N3O3/c1-18-6-7-19(29-18,10-25(2)3)15-14(18)16(27)26(17(15)28)12-5-4-11(9-24)13(8-12)20(21,22)23/h4-8,27-28H,10H2,1-3H3
InChIKeyVTWVHYUEFNUBLQ-UHFFFAOYSA-N
XLogP3.35
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(dimethylamino)methyl]-1,3-dihydroxy-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(dimethylamino)methyl]-1,3-dihydroxy-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90759781) is 4-[4-[(dimethylamino)methyl]-1,3-dihydroxy-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(dimethylamino)methyl]-1,3-dihydroxy-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(dimethylamino)methyl]-1,3-dihydroxy-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CN(C)CC12C=CC(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[4-[(dimethylamino)methyl]-1,3-dihydroxy-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VTWVHYUEFNUBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-18-6-7-19(29-18,10-25(2)3)15-14(18)16(27)26(17(15)28)12-5-4-11(9-24)13(8-12)20(21,22)23/h4-8,27-28H,10H2,1-3H3.
What are the key properties of 4-[4-[(dimethylamino)methyl]-1,3-dihydroxy-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[(dimethylamino)methyl]-1,3-dihydroxy-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 405.38 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(dimethylamino)methyl]-1,3-dihydroxy-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90759781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).