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

C29H25F2N3O5 — CID 25124052

IUPAC1-[[4-[5-(4-benzyl-2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(Cc5ccccc5)c(F)c4F)n3)cc2)CC1
InChIInChI=1S/C29H25F2N3O5/c30-23-21(16-18-4-2-1-3-5-18)10-11-22(24(23)31)26-32-25(33-39-26)20-8-6-19(7-9-20)17-34-14-12-29(13-15-34,27(35)36)28(37)38/h1-11H,12-17H2,(H,35,36)(H,37,38)
InChIKeyXMPIZTBFYBRWPB-UHFFFAOYSA-N
MW533.53 g/mol
LogP5.02
Rot. Bonds8

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

1-[[4-[5-(4-benzyl-2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid (PubChem CID 25124052) has the molecular formula C29H25F2N3O5 and a molecular weight of 533.53 g/mol. Its IUPAC name is 1-[[4-[5-(4-benzyl-2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(4-benzyl-2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid
PubChem CID25124052
Molecular FormulaC29H25F2N3O5
Molecular Weight533.53 g/mol
Exact Mass533.18
IUPAC Name1-[[4-[5-(4-benzyl-2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(Cc5ccccc5)c(F)c4F)n3)cc2)CC1
InChIInChI=1S/C29H25F2N3O5/c30-23-21(16-18-4-2-1-3-5-18)10-11-22(24(23)31)26-32-25(33-39-26)20-8-6-19(7-9-20)17-34-14-12-29(13-15-34,27(35)36)28(37)38/h1-11H,12-17H2,(H,35,36)(H,37,38)
InChIKeyXMPIZTBFYBRWPB-UHFFFAOYSA-N
XLogP5.02
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.53
LogP ≤ 55.02
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-[5-(4-benzyl-2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid?
The IUPAC name of 1-[[4-[5-(4-benzyl-2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid (CID 25124052) is 1-[[4-[5-(4-benzyl-2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid.
What is the SMILES notation for 1-[[4-[5-(4-benzyl-2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid?
The canonical SMILES for 1-[[4-[5-(4-benzyl-2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid is O=C(O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(Cc5ccccc5)c(F)c4F)n3)cc2)CC1.
What is the InChIKey of 1-[[4-[5-(4-benzyl-2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid?
The InChIKey is XMPIZTBFYBRWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N3O5/c30-23-21(16-18-4-2-1-3-5-18)10-11-22(24(23)31)26-32-25(33-39-26)20-8-6-19(7-9-20)17-34-14-12-29(13-15-34,27(35)36)28(37)38/h1-11H,12-17H2,(H,35,36)(H,37,38).
What are the key properties of 1-[[4-[5-(4-benzyl-2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid?
1-[[4-[5-(4-benzyl-2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid has a molecular weight of 533.53 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(4-benzyl-2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid is sourced from PubChem (CID 25124052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).