1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylpiperidine-4-carboxylic acid

C33H30FN3O6 — CID 89026471

About 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylpiperidine-4-carboxylic acid

1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylpiperidine-4-carboxylic acid (PubChem CID 89026471) has the molecular formula C33H30FN3O6 and a molecular weight of 583.62 g/mol. Its IUPAC name is 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylpiperidine-4-carboxylic acid
• PubChem CID: 89026471
• Molecular Formula: C33H30FN3O6
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.21
• IUPAC Name: 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylpiperidine-4-carboxylic acid
• SMILES: C=C(C)C(=O)COC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
• InChI: InChI=1S/C33H30FN3O6/c1-21(2)28(38)20-42-32(41)33(31(39)40)14-16-37(17-15-33)19-22-8-10-24(11-9-22)29-35-30(43-36-29)25-12-13-26(27(34)18-25)23-6-4-3-5-7-23/h3-13,18H,1,14-17,19-20H2,2H3,(H,39,40)
• InChIKey: CAWCWIGKTYUPIV-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 122.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylpiperidine-4-carboxylic acid (CID 89026471) is 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylpiperidine-4-carboxylic acid is C=C(C)C(=O)COC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1.

What is the InChIKey of 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylpiperidine-4-carboxylic acid?

The InChIKey is CAWCWIGKTYUPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O6/c1-21(2)28(38)20-42-32(41)33(31(39)40)14-16-37(17-15-33)19-22-8-10-24(11-9-22)29-35-30(43-36-29)25-12-13-26(27(34)18-25)23-6-4-3-5-7-23/h3-13,18H,1,14-17,19-20H2,2H3,(H,39,40).

What are the key properties of 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylpiperidine-4-carboxylic acid?

1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylpiperidine-4-carboxylic acid has a molecular weight of 583.62 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 89026471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).