4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C26H21F3N2O5 — CID 70673106

IUPAC4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(COCc4ccccc4)C=C[C@]3(CCO)O2)cc1C(F)(F)F
InChIInChI=1S/C26H21F3N2O5/c27-26(28,29)19-12-18(7-6-17(19)13-30)31-22(33)20-21(23(31)34)25(9-8-24(20,36-25)10-11-32)15-35-14-16-4-2-1-3-5-16/h1-9,12,20-21,32H,10-11,14-15H2/t20-,21+,24+,25-/m0/s1
InChIKeyQLIRQHRLTYRLLJ-JMLJLYKJSA-N
MW498.46 g/mol
LogP3.36
Rot. Bonds7

About 4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 70673106) has the molecular formula C26H21F3N2O5 and a molecular weight of 498.46 g/mol. Its IUPAC name is 4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID70673106
Molecular FormulaC26H21F3N2O5
Molecular Weight498.46 g/mol
Exact Mass498.14
IUPAC Name4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(COCc4ccccc4)C=C[C@]3(CCO)O2)cc1C(F)(F)F
InChIInChI=1S/C26H21F3N2O5/c27-26(28,29)19-12-18(7-6-17(19)13-30)31-22(33)20-21(23(31)34)25(9-8-24(20,36-25)10-11-32)15-35-14-16-4-2-1-3-5-16/h1-9,12,20-21,32H,10-11,14-15H2/t20-,21+,24+,25-/m0/s1
InChIKeyQLIRQHRLTYRLLJ-JMLJLYKJSA-N
XLogP3.36
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aR,4S,7S,7aS)-4-(2-cyanoethyl)-1,3-dioxo-7-(2-phenylmethoxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68906133
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756
4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233
4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 70917555
benzyl 6-[(1R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate
CID 70997404
benzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate
CID 140512886
4-[(3aR,7aS)-7-(2-cyanoethyl)-1-hydroxy-3-oxo-4-(2-phenylmethoxyethyl)-3a,5,6,7a-tetrahydro-1H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 153033528
4-[(3aR,4R,5S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 59636041
4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22116909
4-[(3aR,5S,6S,7aS)-5-chloro-6-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10237899

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 70673106) is 4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(COCc4ccccc4)C=C[C@]3(CCO)O2)cc1C(F)(F)F.
What is the InChIKey of 4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QLIRQHRLTYRLLJ-JMLJLYKJSA-N. The full InChI is InChI=1S/C26H21F3N2O5/c27-26(28,29)19-12-18(7-6-17(19)13-30)31-22(33)20-21(23(31)34)25(9-8-24(20,36-25)10-11-32)15-35-14-16-4-2-1-3-5-16/h1-9,12,20-21,32H,10-11,14-15H2/t20-,21+,24+,25-/m0/s1.
What are the key properties of 4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 498.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 70673106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).