propyl (3aR,4S,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylate

C21H19F3N2O5 — CID 71156575

IUPACpropyl (3aR,4S,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylate
SMILESCCCOC(=O)[C@@H]1C[C@H]2O[C@@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C21H19F3N2O5/c1-3-6-30-19(29)13-8-14-15-16(20(13,2)31-14)18(28)26(17(15)27)11-5-4-10(9-25)12(7-11)21(22,23)24/h4-5,7,13-16H,3,6,8H2,1-2H3/t13-,14+,15+,16-,20+/m0/s1
InChIKeyHKISTZXHGQEXII-BBNZOYGDSA-N
MW436.39 g/mol
LogP2.81
Rot. Bonds4

About propyl (3aR,4S,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylate

propyl (3aR,4S,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylate (PubChem CID 71156575) has the molecular formula C21H19F3N2O5 and a molecular weight of 436.39 g/mol. Its IUPAC name is propyl (3aR,4S,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylate.

Molecular Properties

Compound Namepropyl (3aR,4S,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylate
PubChem CID71156575
Molecular FormulaC21H19F3N2O5
Molecular Weight436.39 g/mol
Exact Mass436.12
IUPAC Namepropyl (3aR,4S,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylate
SMILESCCCOC(=O)[C@@H]1C[C@H]2O[C@@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C21H19F3N2O5/c1-3-6-30-19(29)13-8-14-15-16(20(13,2)31-14)18(28)26(17(15)27)11-5-4-10(9-25)12(7-11)21(22,23)24/h4-5,7,13-16H,3,6,8H2,1-2H3/t13-,14+,15+,16-,20+/m0/s1
InChIKeyHKISTZXHGQEXII-BBNZOYGDSA-N
XLogP2.81
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl (3aR,4S,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl (3aR,4S,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylate?
The IUPAC name of propyl (3aR,4S,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylate (CID 71156575) is propyl (3aR,4S,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylate.
What is the SMILES notation for propyl (3aR,4S,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylate?
The canonical SMILES for propyl (3aR,4S,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylate is CCCOC(=O)[C@@H]1C[C@H]2O[C@@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of propyl (3aR,4S,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylate?
The InChIKey is HKISTZXHGQEXII-BBNZOYGDSA-N. The full InChI is InChI=1S/C21H19F3N2O5/c1-3-6-30-19(29)13-8-14-15-16(20(13,2)31-14)18(28)26(17(15)27)11-5-4-10(9-25)12(7-11)21(22,23)24/h4-5,7,13-16H,3,6,8H2,1-2H3/t13-,14+,15+,16-,20+/m0/s1.
What are the key properties of propyl (3aR,4S,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylate?
propyl (3aR,4S,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylate has a molecular weight of 436.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (3aR,4S,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylate is sourced from PubChem (CID 71156575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).