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

C31H31FN4O6 — CID 25123401

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

4-(1,3-dihydroxypropan-2-ylcarbamoyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 25123401) has the molecular formula C31H31FN4O6 and a molecular weight of 574.61 g/mol. Its IUPAC name is 4-(1,3-dihydroxypropan-2-ylcarbamoyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1,3-dihydroxypropan-2-ylcarbamoyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 25123401
• Molecular Formula: C31H31FN4O6
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.22
• IUPAC Name: 4-(1,3-dihydroxypropan-2-ylcarbamoyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
• SMILES: O=C(O)C1(C(=O)NC(CO)CO)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
• InChI: InChI=1S/C31H31FN4O6/c32-26-16-23(10-11-25(26)21-4-2-1-3-5-21)28-34-27(35-42-28)22-8-6-20(7-9-22)17-36-14-12-31(13-15-36,30(40)41)29(39)33-24(18-37)19-38/h1-11,16,24,37-38H,12-15,17-19H2,(H,33,39)(H,40,41)
• InChIKey: YPBGXVOKICLPDX-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 149.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
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-(1,3-dihydroxypropan-2-ylcarbamoyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-(1,3-dihydroxypropan-2-ylcarbamoyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 25123401) is 4-(1,3-dihydroxypropan-2-ylcarbamoyl)-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-(1,3-dihydroxypropan-2-ylcarbamoyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?

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

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

The InChIKey is YPBGXVOKICLPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O6/c32-26-16-23(10-11-25(26)21-4-2-1-3-5-21)28-34-27(35-42-28)22-8-6-20(7-9-22)17-36-14-12-31(13-15-36,30(40)41)29(39)33-24(18-37)19-38/h1-11,16,24,37-38H,12-15,17-19H2,(H,33,39)(H,40,41).

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

4-(1,3-dihydroxypropan-2-ylcarbamoyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 574.61 g/mol, XLogP of 3.35, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dihydroxypropan-2-ylcarbamoyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 25123401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).