2-(trimethyl-λ4-sulfanyl)ethyl N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate

C24H27F4N3O5S — CID 170263165

About 2-(trimethyl-λ4-sulfanyl)ethyl N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate

2-(trimethyl-λ4-sulfanyl)ethyl N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate (PubChem CID 170263165) has the molecular formula C24H27F4N3O5S and a molecular weight of 545.56 g/mol. Its IUPAC name is 2-(trimethyl-λ4-sulfanyl)ethyl N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate.

Molecular Properties

• Compound Name: 2-(trimethyl-λ4-sulfanyl)ethyl N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate
• PubChem CID: 170263165
• Molecular Formula: C24H27F4N3O5S
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.16
• IUPAC Name: 2-(trimethyl-λ4-sulfanyl)ethyl N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate
• SMILES: C[C@]12O[C@](C)(C[C@H]1NC(=O)OCCS(C)(C)C)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3F)C(=O)[C@H]12
• InChI: InChI=1S/C24H27F4N3O5S/c1-22-10-14(30-21(34)35-8-9-37(3,4)5)23(2,36-22)17-16(22)19(32)31(20(17)33)13-7-6-12(11-29)15(18(13)25)24(26,27)28/h6-7,14,16-17H,8-10H2,1-5H3,(H,30,34)/t14-,16-,17+,22-,23+/m1/s1
• InChIKey: GKOQJEHZUJVHRV-REXYXRLHSA-N
• XLogP: 3.56
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	3.56
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 2-(trimethyl-λ4-sulfanyl)ethyl N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate?

The IUPAC name of 2-(trimethyl-λ4-sulfanyl)ethyl N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate (CID 170263165) is 2-(trimethyl-λ4-sulfanyl)ethyl N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate.

What is the SMILES notation for 2-(trimethyl-λ4-sulfanyl)ethyl N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate?

The canonical SMILES for 2-(trimethyl-λ4-sulfanyl)ethyl N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate is C[C@]12O[C@](C)(C[C@H]1NC(=O)OCCS(C)(C)C)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3F)C(=O)[C@H]12.

What is the InChIKey of 2-(trimethyl-λ4-sulfanyl)ethyl N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate?

The InChIKey is GKOQJEHZUJVHRV-REXYXRLHSA-N. The full InChI is InChI=1S/C24H27F4N3O5S/c1-22-10-14(30-21(34)35-8-9-37(3,4)5)23(2,36-22)17-16(22)19(32)31(20(17)33)13-7-6-12(11-29)15(18(13)25)24(26,27)28/h6-7,14,16-17H,8-10H2,1-5H3,(H,30,34)/t14-,16-,17+,22-,23+/m1/s1.

What are the key properties of 2-(trimethyl-λ4-sulfanyl)ethyl N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate?

2-(trimethyl-λ4-sulfanyl)ethyl N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate has a molecular weight of 545.56 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(trimethyl-λ4-sulfanyl)ethyl N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate is sourced from PubChem (CID 170263165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).