1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

C27H32FN3O3 — CID 55724646

About 1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 55724646) has the molecular formula C27H32FN3O3 and a molecular weight of 465.57 g/mol. Its IUPAC name is 1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
• PubChem CID: 55724646
• Molecular Formula: C27H32FN3O3
• Molecular Weight: 465.57 g/mol
• Exact Mass: 465.24
• IUPAC Name: 1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
• SMILES: CC(=O)N1CCc2ccccc2C1CC(=O)N1CCC(C(=O)NCc2ccc(C)c(F)c2)CC1
• InChI: InChI=1S/C27H32FN3O3/c1-18-7-8-20(15-24(18)28)17-29-27(34)22-9-12-30(13-10-22)26(33)16-25-23-6-4-3-5-21(23)11-14-31(25)19(2)32/h3-8,15,22,25H,9-14,16-17H2,1-2H3,(H,29,34)
• InChIKey: GBIQGKBKAGUWIA-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.57
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (CID 55724646) is 1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is CC(=O)N1CCc2ccccc2C1CC(=O)N1CCC(C(=O)NCc2ccc(C)c(F)c2)CC1.

What is the InChIKey of 1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?

The InChIKey is GBIQGKBKAGUWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O3/c1-18-7-8-20(15-24(18)28)17-29-27(34)22-9-12-30(13-10-22)26(33)16-25-23-6-4-3-5-21(23)11-14-31(25)19(2)32/h3-8,15,22,25H,9-14,16-17H2,1-2H3,(H,29,34).

What are the key properties of 1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?

1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 465.57 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 55724646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).