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

C31H35Cl3N6O — CID 147224889

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

5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-[4-[1-[[4-(methyliminomethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 147224889) has the molecular formula C31H35Cl3N6O and a molecular weight of 614.02 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-[4-[1-[[4-(methyliminomethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-[4-[1-[[4-(methyliminomethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 147224889
• Molecular Formula: C31H35Cl3N6O
• Molecular Weight: 614.02 g/mol
• Exact Mass: 612.19
• IUPAC Name: 5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-[4-[1-[[4-(methyliminomethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: C/N=C/c1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(Cl)cc5Cl)cc4Cl)CC3)CC2)cc1
• InChI: InChI=1S/C31H35Cl3N6O/c1-35-18-22-2-4-23(5-3-22)21-38-10-8-27(9-11-38)39-12-14-40(15-13-39)30-29(34)16-25(20-36-30)31(41)37-19-24-6-7-26(32)17-28(24)33/h2-7,16-18,20,27H,8-15,19,21H2,1H3,(H,37,41)/b35-18+
• InChIKey: CHTZHQWHNNKWKV-MWBNBJEGSA-N
• XLogP: 5.81
• TPSA: 64.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.02
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-[4-[1-[[4-(methyliminomethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 147224889) is 5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-[4-[1-[[4-(methyliminomethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-[4-[1-[[4-(methyliminomethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is C/N=C/c1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(Cl)cc5Cl)cc4Cl)CC3)CC2)cc1.

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

The InChIKey is CHTZHQWHNNKWKV-MWBNBJEGSA-N. The full InChI is InChI=1S/C31H35Cl3N6O/c1-35-18-22-2-4-23(5-3-22)21-38-10-8-27(9-11-38)39-12-14-40(15-13-39)30-29(34)16-25(20-36-30)31(41)37-19-24-6-7-26(32)17-28(24)33/h2-7,16-18,20,27H,8-15,19,21H2,1H3,(H,37,41)/b35-18+.

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

5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-[4-[1-[[4-(methyliminomethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 614.02 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-[4-[1-[[4-(methyliminomethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 147224889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).