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

C27H22FN3O5 — CID 25125051

IUPAC3-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC(NCc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)C1
InChIInChI=1S/C27H22FN3O5/c28-22-12-19(10-11-21(22)17-4-2-1-3-5-17)24-30-23(31-36-24)18-8-6-16(7-9-18)15-29-20-13-27(14-20,25(32)33)26(34)35/h1-12,20,29H,13-15H2,(H,32,33)(H,34,35)
InChIKeyLJTAAICRLSWARQ-UHFFFAOYSA-N
MW487.49 g/mol
LogP4.62
Rot. Bonds8

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

3-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1,1-dicarboxylic acid (PubChem CID 25125051) has the molecular formula C27H22FN3O5 and a molecular weight of 487.49 g/mol. Its IUPAC name is 3-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name3-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1,1-dicarboxylic acid
PubChem CID25125051
Molecular FormulaC27H22FN3O5
Molecular Weight487.49 g/mol
Exact Mass487.15
IUPAC Name3-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC(NCc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)C1
InChIInChI=1S/C27H22FN3O5/c28-22-12-19(10-11-21(22)17-4-2-1-3-5-17)24-30-23(31-36-24)18-8-6-16(7-9-18)15-29-20-13-27(14-20,25(32)33)26(34)35/h1-12,20,29H,13-15H2,(H,32,33)(H,34,35)
InChIKeyLJTAAICRLSWARQ-UHFFFAOYSA-N
XLogP4.62
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 54.62
H-Bond Donors ≤ 53
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 3-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1,1-dicarboxylic acid?
The IUPAC name of 3-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1,1-dicarboxylic acid (CID 25125051) is 3-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1,1-dicarboxylic acid.
What is the SMILES notation for 3-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1,1-dicarboxylic acid?
The canonical SMILES for 3-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CC(NCc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)C1.
What is the InChIKey of 3-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1,1-dicarboxylic acid?
The InChIKey is LJTAAICRLSWARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O5/c28-22-12-19(10-11-21(22)17-4-2-1-3-5-17)24-30-23(31-36-24)18-8-6-16(7-9-18)15-29-20-13-27(14-20,25(32)33)26(34)35/h1-12,20,29H,13-15H2,(H,32,33)(H,34,35).
What are the key properties of 3-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1,1-dicarboxylic acid?
3-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1,1-dicarboxylic acid has a molecular weight of 487.49 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1,1-dicarboxylic acid is sourced from PubChem (CID 25125051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).