N-[1-(1-acetyl-3,6-dihydro-2H-pyridine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide

C27H28Cl3N3O3 — CID 90882659

About N-[1-(1-acetyl-3,6-dihydro-2H-pyridine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide

N-[1-(1-acetyl-3,6-dihydro-2H-pyridine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide (PubChem CID 90882659) has the molecular formula C27H28Cl3N3O3 and a molecular weight of 548.90 g/mol. Its IUPAC name is N-[1-(1-acetyl-3,6-dihydro-2H-pyridine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-(1-acetyl-3,6-dihydro-2H-pyridine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide
• PubChem CID: 90882659
• Molecular Formula: C27H28Cl3N3O3
• Molecular Weight: 548.90 g/mol
• Exact Mass: 547.12
• IUPAC Name: N-[1-(1-acetyl-3,6-dihydro-2H-pyridine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide
• SMILES: CC(=O)N1CC=C(C(=O)N2CCC(NC(=O)c3ccc(CCl)cc3)C(c3ccc(Cl)c(Cl)c3)C2)CC1
• InChI: InChI=1S/C27H28Cl3N3O3/c1-17(34)32-11-8-20(9-12-32)27(36)33-13-10-25(22(16-33)21-6-7-23(29)24(30)14-21)31-26(35)19-4-2-18(15-28)3-5-19/h2-8,14,22,25H,9-13,15-16H2,1H3,(H,31,35)
• InChIKey: XYFVBEQAPIPDKW-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.90
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-acetyl-3,6-dihydro-2H-pyridine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide?

The IUPAC name of N-[1-(1-acetyl-3,6-dihydro-2H-pyridine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide (CID 90882659) is N-[1-(1-acetyl-3,6-dihydro-2H-pyridine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide.

What is the SMILES notation for N-[1-(1-acetyl-3,6-dihydro-2H-pyridine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide?

The canonical SMILES for N-[1-(1-acetyl-3,6-dihydro-2H-pyridine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide is CC(=O)N1CC=C(C(=O)N2CCC(NC(=O)c3ccc(CCl)cc3)C(c3ccc(Cl)c(Cl)c3)C2)CC1.

What is the InChIKey of N-[1-(1-acetyl-3,6-dihydro-2H-pyridine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide?

The InChIKey is XYFVBEQAPIPDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl3N3O3/c1-17(34)32-11-8-20(9-12-32)27(36)33-13-10-25(22(16-33)21-6-7-23(29)24(30)14-21)31-26(35)19-4-2-18(15-28)3-5-19/h2-8,14,22,25H,9-13,15-16H2,1H3,(H,31,35).

What are the key properties of N-[1-(1-acetyl-3,6-dihydro-2H-pyridine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide?

N-[1-(1-acetyl-3,6-dihydro-2H-pyridine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide has a molecular weight of 548.90 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-acetyl-3,6-dihydro-2H-pyridine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide is sourced from PubChem (CID 90882659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).