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

C32H33FN4O4 — CID 25123399

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

4-(tert-butylcarbamoyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 25123399) has the molecular formula C32H33FN4O4 and a molecular weight of 556.64 g/mol. Its IUPAC name is 4-(tert-butylcarbamoyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-(tert-butylcarbamoyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 25123399
• Molecular Formula: C32H33FN4O4
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.25
• IUPAC Name: 4-(tert-butylcarbamoyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
• SMILES: CC(C)(C)NC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
• InChI: InChI=1S/C32H33FN4O4/c1-31(2,3)35-29(38)32(30(39)40)15-17-37(18-16-32)20-21-9-11-23(12-10-21)27-34-28(41-36-27)24-13-14-25(26(33)19-24)22-7-5-4-6-8-22/h4-14,19H,15-18,20H2,1-3H3,(H,35,38)(H,39,40)
• InChIKey: CHPGTBWAIULFJO-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 108.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(tert-butylcarbamoyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 25123399) is 4-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?

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

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

The InChIKey is CHPGTBWAIULFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O4/c1-31(2,3)35-29(38)32(30(39)40)15-17-37(18-16-32)20-21-9-11-23(12-10-21)27-34-28(41-36-27)24-13-14-25(26(33)19-24)22-7-5-4-6-8-22/h4-14,19H,15-18,20H2,1-3H3,(H,35,38)(H,39,40).

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

4-(tert-butylcarbamoyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 556.64 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(tert-butylcarbamoyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 25123399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).