4-[(3aS,4S,5R,6R,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile

C19H17F3N2O5 — CID 58746110

IUPAC4-[(3aS,4S,5R,6R,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1c(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(C)O[C@@]3(C)[C@H](O)[C@H]2O)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C19H17F3N2O5/c1-7-9(5-4-8(6-23)10(7)19(20,21)22)24-15(27)11-12(16(24)28)18(3)14(26)13(25)17(11,2)29-18/h4-5,11-14,25-26H,1-3H3/t11-,12+,13-,14-,17+,18-/m1/s1
InChIKeyQWLKLSDFLCYMLZ-HWAOXGGSSA-N
MW410.35 g/mol
LogP1.27
Rot. Bonds1

About 4-[(3aS,4S,5R,6R,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile

4-[(3aS,4S,5R,6R,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile (PubChem CID 58746110) has the molecular formula C19H17F3N2O5 and a molecular weight of 410.35 g/mol. Its IUPAC name is 4-[(3aS,4S,5R,6R,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aS,4S,5R,6R,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile
PubChem CID58746110
Molecular FormulaC19H17F3N2O5
Molecular Weight410.35 g/mol
Exact Mass410.11
IUPAC Name4-[(3aS,4S,5R,6R,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1c(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(C)O[C@@]3(C)[C@H](O)[C@H]2O)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C19H17F3N2O5/c1-7-9(5-4-8(6-23)10(7)19(20,21)22)24-15(27)11-12(16(24)28)18(3)14(26)13(25)17(11,2)29-18/h4-5,11-14,25-26H,1-3H3/t11-,12+,13-,14-,17+,18-/m1/s1
InChIKeyQWLKLSDFLCYMLZ-HWAOXGGSSA-N
XLogP1.27
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(3aS,4S,5R,6R,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,5R,6R,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aS,4S,5R,6R,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile (CID 58746110) is 4-[(3aS,4S,5R,6R,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aS,4S,5R,6R,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aS,4S,5R,6R,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile is Cc1c(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(C)O[C@@]3(C)[C@H](O)[C@H]2O)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 4-[(3aS,4S,5R,6R,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is QWLKLSDFLCYMLZ-HWAOXGGSSA-N. The full InChI is InChI=1S/C19H17F3N2O5/c1-7-9(5-4-8(6-23)10(7)19(20,21)22)24-15(27)11-12(16(24)28)18(3)14(26)13(25)17(11,2)29-18/h4-5,11-14,25-26H,1-3H3/t11-,12+,13-,14-,17+,18-/m1/s1.
What are the key properties of 4-[(3aS,4S,5R,6R,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile?
4-[(3aS,4S,5R,6R,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 410.35 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,5R,6R,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58746110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).