[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C25H27F3N2O2 — CID 175782610

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 175782610) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
• PubChem CID: 175782610
• Molecular Formula: C25H27F3N2O2
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.20
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
• SMILES: O=C(NC1CCCc2cc(-c3ccccc3C(F)(F)F)ccc21)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C25H27F3N2O2/c26-25(27,28)21-6-2-1-5-19(21)18-8-9-20-17(14-18)4-3-7-22(20)29-24(31)32-23-15-30-12-10-16(23)11-13-30/h1-2,5-6,8-9,14,16,22-23H,3-4,7,10-13,15H2,(H,29,31)/t22?,23-/m0/s1
• InChIKey: MQJVGFIKOORQPO-WCSIJFPASA-N
• XLogP: 5.57
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.50
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (CID 175782610) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is O=C(NC1CCCc2cc(-c3ccccc3C(F)(F)F)ccc21)O[C@H]1CN2CCC1CC2.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?

The InChIKey is MQJVGFIKOORQPO-WCSIJFPASA-N. The full InChI is InChI=1S/C25H27F3N2O2/c26-25(27,28)21-6-2-1-5-19(21)18-8-9-20-17(14-18)4-3-7-22(20)29-24(31)32-23-15-30-12-10-16(23)11-13-30/h1-2,5-6,8-9,14,16,22-23H,3-4,7,10-13,15H2,(H,29,31)/t22?,23-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 444.50 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 175782610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).