2-[(2,6-difluorophenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid;2,2,2-trifluoroacetic acid

C24H24F5NO5 — CID 69265804

IUPAC2-[(2,6-difluorophenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(Cc1c(F)cccc1F)CN1CCC2(CC1)OCc1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23F2NO3.C2HF3O2/c23-19-6-3-7-20(24)17(19)12-16(21(26)27)13-25-10-8-22(9-11-25)18-5-2-1-4-15(18)14-28-22;3-2(4,5)1(6)7/h1-7,16H,8-14H2,(H,26,27);(H,6,7)
InChIKeyZOJKQNOTRRIPCN-UHFFFAOYSA-N
MW501.45 g/mol
LogP4.36
Rot. Bonds5

About 2-[(2,6-difluorophenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid;2,2,2-trifluoroacetic acid

2-[(2,6-difluorophenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69265804) has the molecular formula C24H24F5NO5 and a molecular weight of 501.45 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID69265804
Molecular FormulaC24H24F5NO5
Molecular Weight501.45 g/mol
Exact Mass501.16
IUPAC Name2-[(2,6-difluorophenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(Cc1c(F)cccc1F)CN1CCC2(CC1)OCc1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23F2NO3.C2HF3O2/c23-19-6-3-7-20(24)17(19)12-16(21(26)27)13-25-10-8-22(9-11-25)18-5-2-1-4-15(18)14-28-22;3-2(4,5)1(6)7/h1-7,16H,8-14H2,(H,26,27);(H,6,7)
InChIKeyZOJKQNOTRRIPCN-UHFFFAOYSA-N
XLogP4.36
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
CID 58977963
2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
CID 11606914
2-[(2-methoxycarbonylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
CID 58977974
methyl 2-[(2-fluoro-3-hydroxy-6-methylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoate
CID 143112715
2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
CID 69265093
2-[[2-fluoro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69263936
2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid
CID 70254343
1'-ethylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 10036300
1-(4-fluorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol;oxalic acid
CID 22012237
2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoyl]-methylamino]acetic acid
CID 69265202
N-methyl-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-N-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)ethanamine
CID 18700233
2-[(2-chloro-5-hydroxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide
CID 58948295

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2,6-difluorophenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid;2,2,2-trifluoroacetic acid (CID 69265804) is 2-[(2,6-difluorophenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2,6-difluorophenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(Cc1c(F)cccc1F)CN1CCC2(CC1)OCc1ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2,6-difluorophenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZOJKQNOTRRIPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO3.C2HF3O2/c23-19-6-3-7-20(24)17(19)12-16(21(26)27)13-25-10-8-22(9-11-25)18-5-2-1-4-15(18)14-28-22;3-2(4,5)1(6)7/h1-7,16H,8-14H2,(H,26,27);(H,6,7).
What are the key properties of 2-[(2,6-difluorophenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid;2,2,2-trifluoroacetic acid?
2-[(2,6-difluorophenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 501.45 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69265804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).