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

C35H35FN4O6 — CID 25127053

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

1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-oxo-2-piperidin-1-ylethoxy)carbonylpiperidine-4-carboxylic acid (PubChem CID 25127053) has the molecular formula C35H35FN4O6 and a molecular weight of 626.69 g/mol. Its IUPAC name is 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-oxo-2-piperidin-1-ylethoxy)carbonylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-oxo-2-piperidin-1-ylethoxy)carbonylpiperidine-4-carboxylic acid
• PubChem CID: 25127053
• Molecular Formula: C35H35FN4O6
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.25
• IUPAC Name: 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-oxo-2-piperidin-1-ylethoxy)carbonylpiperidine-4-carboxylic acid
• SMILES: O=C(COC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1)N1CCCCC1
• InChI: InChI=1S/C35H35FN4O6/c36-29-21-27(13-14-28(29)25-7-3-1-4-8-25)32-37-31(38-46-32)26-11-9-24(10-12-26)22-39-19-15-35(16-20-39,33(42)43)34(44)45-23-30(41)40-17-5-2-6-18-40/h1,3-4,7-14,21H,2,5-6,15-20,22-23H2,(H,42,43)
• InChIKey: VICXNOMDPLPYPD-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 126.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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-(2-oxo-2-piperidin-1-ylethoxy)carbonylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-oxo-2-piperidin-1-ylethoxy)carbonylpiperidine-4-carboxylic acid (CID 25127053) is 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-oxo-2-piperidin-1-ylethoxy)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-(2-oxo-2-piperidin-1-ylethoxy)carbonylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-oxo-2-piperidin-1-ylethoxy)carbonylpiperidine-4-carboxylic acid is O=C(COC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1)N1CCCCC1.

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

The InChIKey is VICXNOMDPLPYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O6/c36-29-21-27(13-14-28(29)25-7-3-1-4-8-25)32-37-31(38-46-32)26-11-9-24(10-12-26)22-39-19-15-35(16-20-39,33(42)43)34(44)45-23-30(41)40-17-5-2-6-18-40/h1,3-4,7-14,21H,2,5-6,15-20,22-23H2,(H,42,43).

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

1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-oxo-2-piperidin-1-ylethoxy)carbonylpiperidine-4-carboxylic acid has a molecular weight of 626.69 g/mol, XLogP of 5.43, 9 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-(2-oxo-2-piperidin-1-ylethoxy)carbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 25127053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).