3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid

C25H28F3NO8S — CID 66656002

IUPAC3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(COc2ccc3c(c2)OCC32CCN(CCC(=O)O)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27NO6S.C2HF3O2/c1-31(27,28)19-5-2-17(3-6-19)15-29-18-4-7-20-21(14-18)30-16-23(20)9-12-24(13-10-23)11-8-22(25)26;3-2(4,5)1(6)7/h2-7,14H,8-13,15-16H2,1H3,(H,25,26);(H,6,7)
InChIKeyMYEMIKVRWIHIFJ-UHFFFAOYSA-N
MW559.56 g/mol
LogP3.50
Rot. Bonds7

About 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 66656002) has the molecular formula C25H28F3NO8S and a molecular weight of 559.56 g/mol. Its IUPAC name is 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID66656002
Molecular FormulaC25H28F3NO8S
Molecular Weight559.56 g/mol
Exact Mass559.15
IUPAC Name3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(COc2ccc3c(c2)OCC32CCN(CCC(=O)O)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27NO6S.C2HF3O2/c1-31(27,28)19-5-2-17(3-6-19)15-29-18-4-7-20-21(14-18)30-16-23(20)9-12-24(13-10-23)11-8-22(25)26;3-2(4,5)1(6)7/h2-7,14H,8-13,15-16H2,1H3,(H,25,26);(H,6,7)
InChIKeyMYEMIKVRWIHIFJ-UHFFFAOYSA-N
XLogP3.50
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 66656002) is 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(COc2ccc3c(c2)OCC32CCN(CCC(=O)O)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MYEMIKVRWIHIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6S.C2HF3O2/c1-31(27,28)19-5-2-17(3-6-19)15-29-18-4-7-20-21(14-18)30-16-23(20)9-12-24(13-10-23)11-8-22(25)26;3-2(4,5)1(6)7/h2-7,14H,8-13,15-16H2,1H3,(H,25,26);(H,6,7).
What are the key properties of 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 559.56 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66656002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).