2,2,2-trifluoroethyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H26F4N2O3 — CID 59433029

IUPAC2,2,2-trifluoroethyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCC(F)(F)F)N1C2CCC1CC(N1CCC3(CC1)COc1ccc(F)cc13)C2
InChIInChI=1S/C22H26F4N2O3/c23-14-1-4-19-18(9-14)21(12-30-19)5-7-27(8-6-21)17-10-15-2-3-16(11-17)28(15)20(29)31-13-22(24,25)26/h1,4,9,15-17H,2-3,5-8,10-13H2
InChIKeyUEZVPDQUQDWQMA-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.25
Rot. Bonds2

About 2,2,2-trifluoroethyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

2,2,2-trifluoroethyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 59433029) has the molecular formula C22H26F4N2O3 and a molecular weight of 442.45 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID59433029
Molecular FormulaC22H26F4N2O3
Molecular Weight442.45 g/mol
Exact Mass442.19
IUPAC Name2,2,2-trifluoroethyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCC(F)(F)F)N1C2CCC1CC(N1CCC3(CC1)COc1ccc(F)cc13)C2
InChIInChI=1S/C22H26F4N2O3/c23-14-1-4-19-18(9-14)21(12-30-19)5-7-27(8-6-21)17-10-15-2-3-16(11-17)28(15)20(29)31-13-22(24,25)26/h1,4,9,15-17H,2-3,5-8,10-13H2
InChIKeyUEZVPDQUQDWQMA-UHFFFAOYSA-N
XLogP4.25
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 59433029) is 2,2,2-trifluoroethyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCC(F)(F)F)N1C2CCC1CC(N1CCC3(CC1)COc1ccc(F)cc13)C2.
What is the InChIKey of 2,2,2-trifluoroethyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is UEZVPDQUQDWQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N2O3/c23-14-1-4-19-18(9-14)21(12-30-19)5-7-27(8-6-21)17-10-15-2-3-16(11-17)28(15)20(29)31-13-22(24,25)26/h1,4,9,15-17H,2-3,5-8,10-13H2.
What are the key properties of 2,2,2-trifluoroethyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
2,2,2-trifluoroethyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 442.45 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 59433029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).