[(3aR,4R,5R,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-(4-fluorophenyl)carbamate

C25H19F4N3O5 — CID 68542634

About [(3aR,4R,5R,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-(4-fluorophenyl)carbamate

[(3aR,4R,5R,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-(4-fluorophenyl)carbamate (PubChem CID 68542634) has the molecular formula C25H19F4N3O5 and a molecular weight of 517.44 g/mol. Its IUPAC name is [(3aR,4R,5R,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-(4-fluorophenyl)carbamate.

Molecular Properties

• Compound Name: [(3aR,4R,5R,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-(4-fluorophenyl)carbamate
• PubChem CID: 68542634
• Molecular Formula: C25H19F4N3O5
• Molecular Weight: 517.44 g/mol
• Exact Mass: 517.13
• IUPAC Name: [(3aR,4R,5R,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-(4-fluorophenyl)carbamate
• SMILES: C[C@]12O[C@](C)(C[C@H]1OC(=O)Nc1ccc(F)cc1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
• InChI: InChI=1S/C25H19F4N3O5/c1-23-10-17(36-22(35)31-14-6-4-13(26)5-7-14)24(2,37-23)19-18(23)20(33)32(21(19)34)15-8-3-12(11-30)16(9-15)25(27,28)29/h3-9,17-19H,10H2,1-2H3,(H,31,35)/t17-,18-,19+,23-,24+/m1/s1
• InChIKey: LTZMUPDXIUGVFK-RWNGYRPQSA-N
• XLogP: 4.39
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.44
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,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-(4-fluorophenyl)carbamate?

The IUPAC name of [(3aR,4R,5R,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-(4-fluorophenyl)carbamate (CID 68542634) is [(3aR,4R,5R,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-(4-fluorophenyl)carbamate.

What is the SMILES notation for [(3aR,4R,5R,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-(4-fluorophenyl)carbamate?

The canonical SMILES for [(3aR,4R,5R,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-(4-fluorophenyl)carbamate is C[C@]12O[C@](C)(C[C@H]1OC(=O)Nc1ccc(F)cc1)[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,5R,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-(4-fluorophenyl)carbamate?

The InChIKey is LTZMUPDXIUGVFK-RWNGYRPQSA-N. The full InChI is InChI=1S/C25H19F4N3O5/c1-23-10-17(36-22(35)31-14-6-4-13(26)5-7-14)24(2,37-23)19-18(23)20(33)32(21(19)34)15-8-3-12(11-30)16(9-15)25(27,28)29/h3-9,17-19H,10H2,1-2H3,(H,31,35)/t17-,18-,19+,23-,24+/m1/s1.

What are the key properties of [(3aR,4R,5R,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-(4-fluorophenyl)carbamate?

[(3aR,4R,5R,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-(4-fluorophenyl)carbamate has a molecular weight of 517.44 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,5R,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-(4-fluorophenyl)carbamate is sourced from PubChem (CID 68542634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).