[(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate

C26H22F3N3O5 — CID 58745891

IUPAC[(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate
SMILESC[C@]12O[C@](C)(C[C@@H]1OC(=O)NCc1ccccc1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C26H22F3N3O5/c1-24-11-18(36-23(35)31-13-14-6-4-3-5-7-14)25(2,37-24)20-19(24)21(33)32(22(20)34)16-9-8-15(12-30)17(10-16)26(27,28)29/h3-10,18-20H,11,13H2,1-2H3,(H,31,35)/t18-,19+,20-,24+,25-/m0/s1
InChIKeyKNCSJGKAQXAKTD-XTNPKDDESA-N
MW513.47 g/mol
LogP3.93
Rot. Bonds4

About [(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate

[(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate (PubChem CID 58745891) has the molecular formula C26H22F3N3O5 and a molecular weight of 513.47 g/mol. Its IUPAC name is [(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate
PubChem CID58745891
Molecular FormulaC26H22F3N3O5
Molecular Weight513.47 g/mol
Exact Mass513.15
IUPAC Name[(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate
SMILESC[C@]12O[C@](C)(C[C@@H]1OC(=O)NCc1ccccc1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C26H22F3N3O5/c1-24-11-18(36-23(35)31-13-14-6-4-3-5-7-14)25(2,37-24)20-19(24)21(33)32(22(20)34)16-9-8-15(12-30)17(10-16)26(27,28)29/h3-10,18-20H,11,13H2,1-2H3,(H,31,35)/t18-,19+,20-,24+,25-/m0/s1
InChIKeyKNCSJGKAQXAKTD-XTNPKDDESA-N
XLogP3.93
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate?
The IUPAC name of [(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate (CID 58745891) is [(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate.
What is the SMILES notation for [(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate?
The canonical SMILES for [(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate is C[C@]12O[C@](C)(C[C@@H]1OC(=O)NCc1ccccc1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12.
What is the InChIKey of [(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate?
The InChIKey is KNCSJGKAQXAKTD-XTNPKDDESA-N. The full InChI is InChI=1S/C26H22F3N3O5/c1-24-11-18(36-23(35)31-13-14-6-4-3-5-7-14)25(2,37-24)20-19(24)21(33)32(22(20)34)16-9-8-15(12-30)17(10-16)26(27,28)29/h3-10,18-20H,11,13H2,1-2H3,(H,31,35)/t18-,19+,20-,24+,25-/m0/s1.
What are the key properties of [(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate?
[(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate has a molecular weight of 513.47 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate is sourced from PubChem (CID 58745891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).