5-chloro-6-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide

C30H34Cl3N5O2 — CID 11721363

About 5-chloro-6-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide

5-chloro-6-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide (PubChem CID 11721363) has the molecular formula C30H34Cl3N5O2 and a molecular weight of 602.99 g/mol. Its IUPAC name is 5-chloro-6-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-6-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide
• PubChem CID: 11721363
• Molecular Formula: C30H34Cl3N5O2
• Molecular Weight: 602.99 g/mol
• Exact Mass: 601.18
• IUPAC Name: 5-chloro-6-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide
• SMILES: O=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)CC2)c(Cl)c1
• InChI: InChI=1S/C30H34Cl3N5O2/c31-26-7-6-22(18-27(26)32)21-36-11-8-24(9-12-36)37-13-15-38(16-14-37)29-28(33)19-23(20-35-29)30(39)34-10-17-40-25-4-2-1-3-5-25/h1-7,18-20,24H,8-17,21H2,(H,34,39)
• InChIKey: BAVLMVGOURBJTO-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 60.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.99
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?

The IUPAC name of 5-chloro-6-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide (CID 11721363) is 5-chloro-6-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-6-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-6-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide is O=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)CC2)c(Cl)c1.

What is the InChIKey of 5-chloro-6-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?

The InChIKey is BAVLMVGOURBJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl3N5O2/c31-26-7-6-22(18-27(26)32)21-36-11-8-24(9-12-36)37-13-15-38(16-14-37)29-28(33)19-23(20-35-29)30(39)34-10-17-40-25-4-2-1-3-5-25/h1-7,18-20,24H,8-17,21H2,(H,34,39).

What are the key properties of 5-chloro-6-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?

5-chloro-6-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide has a molecular weight of 602.99 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 11721363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).