4-[(5S)-1,3-dihydroxy-5-(methoxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C20H19F3N2O4 — CID 90776451

IUPAC4-[(5S)-1,3-dihydroxy-5-(methoxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOC[C@@H]1CC2(C)OC1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C20H19F3N2O4/c1-18-7-11(9-28-3)19(2,29-18)15-14(18)16(26)25(17(15)27)12-5-4-10(8-24)13(6-12)20(21,22)23/h4-6,11,26-27H,7,9H2,1-3H3/t11-,18?,19?/m0/s1
InChIKeyJHCQPUXDRCYMNG-SPCQOBBISA-N
MW408.38 g/mol
LogP3.91
Rot. Bonds3

About 4-[(5S)-1,3-dihydroxy-5-(methoxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(5S)-1,3-dihydroxy-5-(methoxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90776451) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 4-[(5S)-1,3-dihydroxy-5-(methoxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5S)-1,3-dihydroxy-5-(methoxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90776451
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name4-[(5S)-1,3-dihydroxy-5-(methoxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOC[C@@H]1CC2(C)OC1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C20H19F3N2O4/c1-18-7-11(9-28-3)19(2,29-18)15-14(18)16(26)25(17(15)27)12-5-4-10(8-24)13(6-12)20(21,22)23/h4-6,11,26-27H,7,9H2,1-3H3/t11-,18?,19?/m0/s1
InChIKeyJHCQPUXDRCYMNG-SPCQOBBISA-N
XLogP3.91
TPSA87.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-1,3-dihydroxy-5-(methoxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5S)-1,3-dihydroxy-5-(methoxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90776451) is 4-[(5S)-1,3-dihydroxy-5-(methoxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5S)-1,3-dihydroxy-5-(methoxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5S)-1,3-dihydroxy-5-(methoxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is COC[C@@H]1CC2(C)OC1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[(5S)-1,3-dihydroxy-5-(methoxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JHCQPUXDRCYMNG-SPCQOBBISA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-18-7-11(9-28-3)19(2,29-18)15-14(18)16(26)25(17(15)27)12-5-4-10(8-24)13(6-12)20(21,22)23/h4-6,11,26-27H,7,9H2,1-3H3/t11-,18?,19?/m0/s1.
What are the key properties of 4-[(5S)-1,3-dihydroxy-5-(methoxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(5S)-1,3-dihydroxy-5-(methoxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 408.38 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-1,3-dihydroxy-5-(methoxymethyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90776451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).