1-[4-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide

C30H40Cl3N5O2 — CID 24737772

About 1-[4-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide

1-[4-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 24737772) has the molecular formula C30H40Cl3N5O2 and a molecular weight of 609.04 g/mol. Its IUPAC name is 1-[4-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
• PubChem CID: 24737772
• Molecular Formula: C30H40Cl3N5O2
• Molecular Weight: 609.04 g/mol
• Exact Mass: 607.22
• IUPAC Name: 1-[4-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
• SMILES: CN(C)C(=O)C1(N2CCCCC2)CCN(CCC(CNCC(=O)c2ccc(Cl)nc2)c2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C30H40Cl3N5O2/c1-36(2)29(40)30(38-13-4-3-5-14-38)11-16-37(17-12-30)15-10-23(22-6-8-25(31)26(32)18-22)19-34-21-27(39)24-7-9-28(33)35-20-24/h6-9,18,20,23,34H,3-5,10-17,19,21H2,1-2H3
• InChIKey: DUZVIXUUSIZAQG-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.04
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?

The IUPAC name of 1-[4-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide (CID 24737772) is 1-[4-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[4-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?

The canonical SMILES for 1-[4-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide is CN(C)C(=O)C1(N2CCCCC2)CCN(CCC(CNCC(=O)c2ccc(Cl)nc2)c2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of 1-[4-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?

The InChIKey is DUZVIXUUSIZAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40Cl3N5O2/c1-36(2)29(40)30(38-13-4-3-5-14-38)11-16-37(17-12-30)15-10-23(22-6-8-25(31)26(32)18-22)19-34-21-27(39)24-7-9-28(33)35-20-24/h6-9,18,20,23,34H,3-5,10-17,19,21H2,1-2H3.

What are the key properties of 1-[4-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?

1-[4-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 609.04 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(6-chloro-3-pyridinyl)-2-oxoethyl]amino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 24737772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).