[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,4-dihydrochromen-4-yl]carbamate

C28H31F3N2O3 — CID 156740146

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,4-dihydrochromen-4-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,4-dihydrochromen-4-yl]carbamate (PubChem CID 156740146) has the molecular formula C28H31F3N2O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,4-dihydrochromen-4-yl]carbamate
• PubChem CID: 156740146
• Molecular Formula: C28H31F3N2O3
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.23
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,4-dihydrochromen-4-yl]carbamate
• SMILES: CC1(C)COc2cc(/C=C/c3ccc(C(F)(F)F)cc3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C28H31F3N2O3/c1-27(2)17-35-23-15-19(4-3-18-5-8-21(9-6-18)28(29,30)31)7-10-22(23)25(27)32-26(34)36-24-16-33-13-11-20(24)12-14-33/h3-10,15,20,24-25H,11-14,16-17H2,1-2H3,(H,32,34)/b4-3+/t24-,25?/m1/s1
• InChIKey: ICCWGIXQPKGUMG-HMILBTPQSA-N
• XLogP: 6.16
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,4-dihydrochromen-4-yl]carbamate?

The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,4-dihydrochromen-4-yl]carbamate (CID 156740146) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,4-dihydrochromen-4-yl]carbamate.

What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,4-dihydrochromen-4-yl]carbamate?

The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,4-dihydrochromen-4-yl]carbamate is CC1(C)COc2cc(/C=C/c3ccc(C(F)(F)F)cc3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,4-dihydrochromen-4-yl]carbamate?

The InChIKey is ICCWGIXQPKGUMG-HMILBTPQSA-N. The full InChI is InChI=1S/C28H31F3N2O3/c1-27(2)17-35-23-15-19(4-3-18-5-8-21(9-6-18)28(29,30)31)7-10-22(23)25(27)32-26(34)36-24-16-33-13-11-20(24)12-14-33/h3-10,15,20,24-25H,11-14,16-17H2,1-2H3,(H,32,34)/b4-3+/t24-,25?/m1/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,4-dihydrochromen-4-yl]carbamate?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,4-dihydrochromen-4-yl]carbamate has a molecular weight of 500.56 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 156740146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).