3-[6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid

C27H28F3N3O7 — CID 66656052

IUPAC3-[6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2ccc(COc3ccc4c(c3)OCC43CCN(CCC(=O)O)CC3)cc2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O5.C2HF3O2/c1-17-26-24(27-33-17)19-4-2-18(3-5-19)15-31-20-6-7-21-22(14-20)32-16-25(21)9-12-28(13-10-25)11-8-23(29)30;3-2(4,5)1(6)7/h2-7,14H,8-13,15-16H2,1H3,(H,29,30);(H,6,7)
InChIKeyQBRQHEKVKDZCOQ-UHFFFAOYSA-N
MW563.53 g/mol
LogP4.46
Rot. Bonds7

About 3-[6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 66656052) has the molecular formula C27H28F3N3O7 and a molecular weight of 563.53 g/mol. Its IUPAC name is 3-[6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID66656052
Molecular FormulaC27H28F3N3O7
Molecular Weight563.53 g/mol
Exact Mass563.19
IUPAC Name3-[6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2ccc(COc3ccc4c(c3)OCC43CCN(CCC(=O)O)CC3)cc2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O5.C2HF3O2/c1-17-26-24(27-33-17)19-4-2-18(3-5-19)15-31-20-6-7-21-22(14-20)32-16-25(21)9-12-28(13-10-25)11-8-23(29)30;3-2(4,5)1(6)7/h2-7,14H,8-13,15-16H2,1H3,(H,29,30);(H,6,7)
InChIKeyQBRQHEKVKDZCOQ-UHFFFAOYSA-N
XLogP4.46
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 66656052) is 3-[6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid is Cc1nc(-c2ccc(COc3ccc4c(c3)OCC43CCN(CCC(=O)O)CC3)cc2)no1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QBRQHEKVKDZCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5.C2HF3O2/c1-17-26-24(27-33-17)19-4-2-18(3-5-19)15-31-20-6-7-21-22(14-20)32-16-25(21)9-12-28(13-10-25)11-8-23(29)30;3-2(4,5)1(6)7/h2-7,14H,8-13,15-16H2,1H3,(H,29,30);(H,6,7).
What are the key properties of 3-[6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 563.53 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66656052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).