5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-1-(2-phenylethyl)piperidine-3-carboxylic acid

C28H31N5O3 — CID 70274484

About 5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-1-(2-phenylethyl)piperidine-3-carboxylic acid

5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-1-(2-phenylethyl)piperidine-3-carboxylic acid (PubChem CID 70274484) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-1-(2-phenylethyl)piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-1-(2-phenylethyl)piperidine-3-carboxylic acid
• PubChem CID: 70274484
• Molecular Formula: C28H31N5O3
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.24
• IUPAC Name: 5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-1-(2-phenylethyl)piperidine-3-carboxylic acid
• SMILES: N#Cc1ccc(Cn2cncc2CCNC(=O)C2CC(C(=O)O)CN(CCc3ccccc3)C2)cc1
• InChI: InChI=1S/C28H31N5O3/c29-15-22-6-8-23(9-7-22)17-33-20-30-16-26(33)10-12-31-27(34)24-14-25(28(35)36)19-32(18-24)13-11-21-4-2-1-3-5-21/h1-9,16,20,24-25H,10-14,17-19H2,(H,31,34)(H,35,36)
• InChIKey: XGILBUQCDAQYBM-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-1-(2-phenylethyl)piperidine-3-carboxylic acid?

The IUPAC name of 5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-1-(2-phenylethyl)piperidine-3-carboxylic acid (CID 70274484) is 5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-1-(2-phenylethyl)piperidine-3-carboxylic acid.

What is the SMILES notation for 5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-1-(2-phenylethyl)piperidine-3-carboxylic acid?

The canonical SMILES for 5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-1-(2-phenylethyl)piperidine-3-carboxylic acid is N#Cc1ccc(Cn2cncc2CCNC(=O)C2CC(C(=O)O)CN(CCc3ccccc3)C2)cc1.

What is the InChIKey of 5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-1-(2-phenylethyl)piperidine-3-carboxylic acid?

The InChIKey is XGILBUQCDAQYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c29-15-22-6-8-23(9-7-22)17-33-20-30-16-26(33)10-12-31-27(34)24-14-25(28(35)36)19-32(18-24)13-11-21-4-2-1-3-5-21/h1-9,16,20,24-25H,10-14,17-19H2,(H,31,34)(H,35,36).

What are the key properties of 5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-1-(2-phenylethyl)piperidine-3-carboxylic acid?

5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-1-(2-phenylethyl)piperidine-3-carboxylic acid has a molecular weight of 485.59 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-1-(2-phenylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 70274484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).