[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]carbamate

C26H27F3N2O2 — CID 175766713

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]carbamate (PubChem CID 175766713) has the molecular formula C26H27F3N2O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]carbamate
• PubChem CID: 175766713
• Molecular Formula: C26H27F3N2O2
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.20
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]carbamate
• SMILES: O=C(NC1c2ccc(-c3cccc(C(F)(F)F)c3)cc2CC12CC2)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C26H27F3N2O2/c27-26(28,29)20-3-1-2-17(13-20)18-4-5-21-19(12-18)14-25(8-9-25)23(21)30-24(32)33-22-15-31-10-6-16(22)7-11-31/h1-5,12-13,16,22-23H,6-11,14-15H2,(H,30,32)/t22-,23?/m0/s1
• InChIKey: AVKOOEXQOLHWBS-NQCNTLBGSA-N
• XLogP: 5.57
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.51
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-[5-[3-(trifluoromethyl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]carbamate (CID 175766713) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]carbamate is O=C(NC1c2ccc(-c3cccc(C(F)(F)F)c3)cc2CC12CC2)O[C@H]1CN2CCC1CC2.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]carbamate?

The InChIKey is AVKOOEXQOLHWBS-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H27F3N2O2/c27-26(28,29)20-3-1-2-17(13-20)18-4-5-21-19(12-18)14-25(8-9-25)23(21)30-24(32)33-22-15-31-10-6-16(22)7-11-31/h1-5,12-13,16,22-23H,6-11,14-15H2,(H,30,32)/t22-,23?/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]carbamate has a molecular weight of 456.51 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-[5-[3-(trifluoromethyl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]carbamate is sourced from PubChem (CID 175766713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).