1-[[4-[3-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid

C28H24FN3O5 — CID 25123726

IUPAC1-[[4-[3-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCN(Cc2ccc(-c3nc(-c4ccc(-c5ccccc5)c(F)c4)no3)cc2)CC1
InChIInChI=1S/C28H24FN3O5/c29-23-16-21(10-11-22(23)19-4-2-1-3-5-19)24-30-25(37-31-24)20-8-6-18(7-9-20)17-32-14-12-28(13-15-32,26(33)34)27(35)36/h1-11,16H,12-15,17H2,(H,33,34)(H,35,36)
InChIKeyIGAAOBCRKLAPNM-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.96
Rot. Bonds7

About 1-[[4-[3-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid

1-[[4-[3-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid (PubChem CID 25123726) has the molecular formula C28H24FN3O5 and a molecular weight of 501.51 g/mol. Its IUPAC name is 1-[[4-[3-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid
PubChem CID25123726
Molecular FormulaC28H24FN3O5
Molecular Weight501.51 g/mol
Exact Mass501.17
IUPAC Name1-[[4-[3-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCN(Cc2ccc(-c3nc(-c4ccc(-c5ccccc5)c(F)c4)no3)cc2)CC1
InChIInChI=1S/C28H24FN3O5/c29-23-16-21(10-11-22(23)19-4-2-1-3-5-19)24-30-25(37-31-24)20-8-6-18(7-9-20)17-32-14-12-28(13-15-32,26(33)34)27(35)36/h1-11,16H,12-15,17H2,(H,33,34)(H,35,36)
InChIKeyIGAAOBCRKLAPNM-UHFFFAOYSA-N
XLogP4.96
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid?
The IUPAC name of 1-[[4-[3-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid (CID 25123726) is 1-[[4-[3-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid.
What is the SMILES notation for 1-[[4-[3-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid?
The canonical SMILES for 1-[[4-[3-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid is O=C(O)C1(C(=O)O)CCN(Cc2ccc(-c3nc(-c4ccc(-c5ccccc5)c(F)c4)no3)cc2)CC1.
What is the InChIKey of 1-[[4-[3-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid?
The InChIKey is IGAAOBCRKLAPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O5/c29-23-16-21(10-11-22(23)19-4-2-1-3-5-19)24-30-25(37-31-24)20-8-6-18(7-9-20)17-32-14-12-28(13-15-32,26(33)34)27(35)36/h1-11,16H,12-15,17H2,(H,33,34)(H,35,36).
What are the key properties of 1-[[4-[3-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid?
1-[[4-[3-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid has a molecular weight of 501.51 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid is sourced from PubChem (CID 25123726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).