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

C31H33Cl3N6O — CID 59427546

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

5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]-2-methylpiperidin-4-yl]piperazin-1-yl]-N-[(3,4-dichlorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 59427546) has the molecular formula C31H33Cl3N6O and a molecular weight of 612.01 g/mol. Its IUPAC name is 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]-2-methylpiperidin-4-yl]piperazin-1-yl]-N-[(3,4-dichlorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]-2-methylpiperidin-4-yl]piperazin-1-yl]-N-[(3,4-dichlorophenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 59427546
• Molecular Formula: C31H33Cl3N6O
• Molecular Weight: 612.01 g/mol
• Exact Mass: 610.18
• IUPAC Name: 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]-2-methylpiperidin-4-yl]piperazin-1-yl]-N-[(3,4-dichlorophenyl)methyl]pyridine-3-carboxamide
• SMILES: CC1CC(N2CCN(c3ncc(C(=O)NCc4ccc(Cl)c(Cl)c4)cc3Cl)CC2)CCN1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C31H33Cl3N6O/c1-21-14-26(8-9-40(21)20-23-4-2-22(17-35)3-5-23)38-10-12-39(13-11-38)30-29(34)16-25(19-36-30)31(41)37-18-24-6-7-27(32)28(33)15-24/h2-7,15-16,19,21,26H,8-14,18,20H2,1H3,(H,37,41)
• InChIKey: MURYPWOEKPWEPJ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 75.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.01
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]-2-methylpiperidin-4-yl]piperazin-1-yl]-N-[(3,4-dichlorophenyl)methyl]pyridine-3-carboxamide (CID 59427546) is 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]-2-methylpiperidin-4-yl]piperazin-1-yl]-N-[(3,4-dichlorophenyl)methyl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]-2-methylpiperidin-4-yl]piperazin-1-yl]-N-[(3,4-dichlorophenyl)methyl]pyridine-3-carboxamide is CC1CC(N2CCN(c3ncc(C(=O)NCc4ccc(Cl)c(Cl)c4)cc3Cl)CC2)CCN1Cc1ccc(C#N)cc1.

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

The InChIKey is MURYPWOEKPWEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl3N6O/c1-21-14-26(8-9-40(21)20-23-4-2-22(17-35)3-5-23)38-10-12-39(13-11-38)30-29(34)16-25(19-36-30)31(41)37-18-24-6-7-27(32)28(33)15-24/h2-7,15-16,19,21,26H,8-14,18,20H2,1H3,(H,37,41).

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

5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]-2-methylpiperidin-4-yl]piperazin-1-yl]-N-[(3,4-dichlorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 612.01 g/mol, XLogP of 6.02, 7 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-[(4-cyanophenyl)methyl]-2-methylpiperidin-4-yl]piperazin-1-yl]-N-[(3,4-dichlorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59427546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).