[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate

C24H25F3N2O3 — CID 175766919

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 175766919) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
• PubChem CID: 175766919
• Molecular Formula: C24H25F3N2O3
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.18
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
• SMILES: O=C(NC1CCc2ccc(-c3ccccc3OC(F)(F)F)cc21)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C24H25F3N2O3/c25-24(26,27)32-21-4-2-1-3-18(21)17-6-5-15-7-8-20(19(15)13-17)28-23(30)31-22-14-29-11-9-16(22)10-12-29/h1-6,13,16,20,22H,7-12,14H2,(H,28,30)/t20?,22-/m0/s1
• InChIKey: GCGXQOSJVILXKJ-IAXKEJLGSA-N
• XLogP: 5.06
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 175766919) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate is O=C(NC1CCc2ccc(-c3ccccc3OC(F)(F)F)cc21)O[C@H]1CN2CCC1CC2.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The InChIKey is GCGXQOSJVILXKJ-IAXKEJLGSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c25-24(26,27)32-21-4-2-1-3-18(21)17-6-5-15-7-8-20(19(15)13-17)28-23(30)31-22-14-29-11-9-16(22)10-12-29/h1-6,13,16,20,22H,7-12,14H2,(H,28,30)/t20?,22-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 446.47 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 175766919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).