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

C30H28FN3O5 — CID 90450196

IUPAC2-ethyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid
SMILESCCC1N(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CCCC1(C(=O)O)C(=O)O
InChIInChI=1S/C30H28FN3O5/c1-2-25-30(28(35)36,29(37)38)15-6-16-34(25)18-19-9-11-21(12-10-19)26-32-27(39-33-26)22-13-14-23(24(31)17-22)20-7-4-3-5-8-20/h3-5,7-14,17,25H,2,6,15-16,18H2,1H3,(H,35,36)(H,37,38)
InChIKeyJOYCYLORJCWFHQ-UHFFFAOYSA-N
MW529.57 g/mol
LogP5.74
Rot. Bonds8

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

2-ethyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid (PubChem CID 90450196) has the molecular formula C30H28FN3O5 and a molecular weight of 529.57 g/mol. Its IUPAC name is 2-ethyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid
PubChem CID90450196
Molecular FormulaC30H28FN3O5
Molecular Weight529.57 g/mol
Exact Mass529.20
IUPAC Name2-ethyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid
SMILESCCC1N(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CCCC1(C(=O)O)C(=O)O
InChIInChI=1S/C30H28FN3O5/c1-2-25-30(28(35)36,29(37)38)15-6-16-34(25)18-19-9-11-21(12-10-19)26-32-27(39-33-26)22-13-14-23(24(31)17-22)20-7-4-3-5-8-20/h3-5,7-14,17,25H,2,6,15-16,18H2,1H3,(H,35,36)(H,37,38)
InChIKeyJOYCYLORJCWFHQ-UHFFFAOYSA-N
XLogP5.74
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 55.74
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 2-ethyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid?
The IUPAC name of 2-ethyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid (CID 90450196) is 2-ethyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid.
What is the SMILES notation for 2-ethyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid?
The canonical SMILES for 2-ethyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid is CCC1N(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CCCC1(C(=O)O)C(=O)O.
What is the InChIKey of 2-ethyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid?
The InChIKey is JOYCYLORJCWFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O5/c1-2-25-30(28(35)36,29(37)38)15-6-16-34(25)18-19-9-11-21(12-10-19)26-32-27(39-33-26)22-13-14-23(24(31)17-22)20-7-4-3-5-8-20/h3-5,7-14,17,25H,2,6,15-16,18H2,1H3,(H,35,36)(H,37,38).
What are the key properties of 2-ethyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid?
2-ethyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid has a molecular weight of 529.57 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid is sourced from PubChem (CID 90450196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).