N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(6-oxo-2,3-dihydropyridin-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride

C28H34Cl3N3O2 — CID 67747255

About N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(6-oxo-2,3-dihydropyridin-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride

N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(6-oxo-2,3-dihydropyridin-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride (PubChem CID 67747255) has the molecular formula C28H34Cl3N3O2 and a molecular weight of 550.96 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(6-oxo-2,3-dihydropyridin-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(6-oxo-2,3-dihydropyridin-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
• PubChem CID: 67747255
• Molecular Formula: C28H34Cl3N3O2
• Molecular Weight: 550.96 g/mol
• Exact Mass: 549.17
• IUPAC Name: N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(6-oxo-2,3-dihydropyridin-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
• SMILES: CN(C[C@@H](CCN1CCC(N2CCC=CC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.Cl
• InChI: InChI=1S/C28H33Cl2N3O2.ClH/c1-31(28(35)21-7-3-2-4-8-21)20-23(22-10-11-25(29)26(30)19-22)12-16-32-17-13-24(14-18-32)33-15-6-5-9-27(33)34;/h2-5,7-11,19,23-24H,6,12-18,20H2,1H3;1H/t23-;/m1./s1
• InChIKey: BDNCGQFDRMICGA-GNAFDRTKSA-N
• XLogP: 5.91
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.96
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(6-oxo-2,3-dihydropyridin-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?

The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(6-oxo-2,3-dihydropyridin-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride (CID 67747255) is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(6-oxo-2,3-dihydropyridin-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride.

What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(6-oxo-2,3-dihydropyridin-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?

The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(6-oxo-2,3-dihydropyridin-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride is CN(C[C@@H](CCN1CCC(N2CCC=CC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.Cl.

What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(6-oxo-2,3-dihydropyridin-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?

The InChIKey is BDNCGQFDRMICGA-GNAFDRTKSA-N. The full InChI is InChI=1S/C28H33Cl2N3O2.ClH/c1-31(28(35)21-7-3-2-4-8-21)20-23(22-10-11-25(29)26(30)19-22)12-16-32-17-13-24(14-18-32)33-15-6-5-9-27(33)34;/h2-5,7-11,19,23-24H,6,12-18,20H2,1H3;1H/t23-;/m1./s1.

What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(6-oxo-2,3-dihydropyridin-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?

N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(6-oxo-2,3-dihydropyridin-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride has a molecular weight of 550.96 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(6-oxo-2,3-dihydropyridin-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 67747255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).