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

C35H38FN5O4 — CID 25123400

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

4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 25123400) has the molecular formula C35H38FN5O4 and a molecular weight of 611.72 g/mol. Its IUPAC name is 4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-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-ethylpyrrolidin-2-yl)methylcarbamoyl]-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 25123400
• Molecular Formula: C35H38FN5O4
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.29
• IUPAC Name: 4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
• SMILES: CCN1CCCC1CNC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
• InChI: InChI=1S/C35H38FN5O4/c1-2-41-18-6-9-28(41)22-37-33(42)35(34(43)44)16-19-40(20-17-35)23-24-10-12-26(13-11-24)31-38-32(45-39-31)27-14-15-29(30(36)21-27)25-7-4-3-5-8-25/h3-5,7-8,10-15,21,28H,2,6,9,16-20,22-23H2,1H3,(H,37,42)(H,43,44)
• InChIKey: SNUKMMULRUQHMF-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 111.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-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-ethylpyrrolidin-2-yl)methylcarbamoyl]-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 25123400) is 4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-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-ethylpyrrolidin-2-yl)methylcarbamoyl]-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-ethylpyrrolidin-2-yl)methylcarbamoyl]-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is CCN1CCCC1CNC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1.

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

The InChIKey is SNUKMMULRUQHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN5O4/c1-2-41-18-6-9-28(41)22-37-33(42)35(34(43)44)16-19-40(20-17-35)23-24-10-12-26(13-11-24)31-38-32(45-39-31)27-14-15-29(30(36)21-27)25-7-4-3-5-8-25/h3-5,7-8,10-15,21,28H,2,6,9,16-20,22-23H2,1H3,(H,37,42)(H,43,44).

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

4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 611.72 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 25123400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).