4-[2-(ethylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid

C32H31FN4O6 — CID 25127052

About 4-[2-(ethylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid

4-[2-(ethylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 25127052) has the molecular formula C32H31FN4O6 and a molecular weight of 586.62 g/mol. Its IUPAC name is 4-[2-(ethylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-(ethylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 25127052
• Molecular Formula: C32H31FN4O6
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.22
• IUPAC Name: 4-[2-(ethylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
• SMILES: CCNC(=O)COC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
• InChI: InChI=1S/C32H31FN4O6/c1-2-34-27(38)20-42-31(41)32(30(39)40)14-16-37(17-15-32)19-21-8-10-23(11-9-21)28-35-29(43-36-28)24-12-13-25(26(33)18-24)22-6-4-3-5-7-22/h3-13,18H,2,14-17,19-20H2,1H3,(H,34,38)(H,39,40)
• InChIKey: GYYJJLQTRTZCFP-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 134.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
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 4-[2-(ethylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[2-(ethylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 25127052) is 4-[2-(ethylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[2-(ethylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?

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

What is the InChIKey of 4-[2-(ethylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?

The InChIKey is GYYJJLQTRTZCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O6/c1-2-34-27(38)20-42-31(41)32(30(39)40)14-16-37(17-15-32)19-21-8-10-23(11-9-21)28-35-29(43-36-28)24-12-13-25(26(33)18-24)22-6-4-3-5-7-22/h3-13,18H,2,14-17,19-20H2,1H3,(H,34,38)(H,39,40).

What are the key properties of 4-[2-(ethylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?

4-[2-(ethylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 586.62 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(ethylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 25127052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).