2-[4-[2,3-bis(4-chlorophenyl)-6-(4-cyano-2-ethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

C36H39Cl2N5O4 — CID 143290838

About 2-[4-[2,3-bis(4-chlorophenyl)-6-(4-cyano-2-ethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

2-[4-[2,3-bis(4-chlorophenyl)-6-(4-cyano-2-ethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 143290838) has the molecular formula C36H39Cl2N5O4 and a molecular weight of 676.64 g/mol. Its IUPAC name is 2-[4-[2,3-bis(4-chlorophenyl)-6-(4-cyano-2-ethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2,3-bis(4-chlorophenyl)-6-(4-cyano-2-ethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 143290838
• Molecular Formula: C36H39Cl2N5O4
• Molecular Weight: 676.64 g/mol
• Exact Mass: 675.24
• IUPAC Name: 2-[4-[2,3-bis(4-chlorophenyl)-6-(4-cyano-2-ethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
• SMILES: CCOc1cc(C#N)ccc1C1=CCC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)NCCOC)CC1
• InChI: InChI=1S/C36H39Cl2N5O4/c1-3-47-33-22-25(23-39)4-13-31(33)32-15-14-30(26-5-9-28(37)10-6-26)35(27-7-11-29(38)12-8-27)43(32)36(45)42-19-17-41(18-20-42)24-34(44)40-16-21-46-2/h4-13,15,22,30,35H,3,14,16-21,24H2,1-2H3,(H,40,44)
• InChIKey: SLFUREKADXBMFS-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 98.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.64
LogP ≤ 5	6.34
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 2-[4-[2,3-bis(4-chlorophenyl)-6-(4-cyano-2-ethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[4-[2,3-bis(4-chlorophenyl)-6-(4-cyano-2-ethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (CID 143290838) is 2-[4-[2,3-bis(4-chlorophenyl)-6-(4-cyano-2-ethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[4-[2,3-bis(4-chlorophenyl)-6-(4-cyano-2-ethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[4-[2,3-bis(4-chlorophenyl)-6-(4-cyano-2-ethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is CCOc1cc(C#N)ccc1C1=CCC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)NCCOC)CC1.

What is the InChIKey of 2-[4-[2,3-bis(4-chlorophenyl)-6-(4-cyano-2-ethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?

The InChIKey is SLFUREKADXBMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2N5O4/c1-3-47-33-22-25(23-39)4-13-31(33)32-15-14-30(26-5-9-28(37)10-6-26)35(27-7-11-29(38)12-8-27)43(32)36(45)42-19-17-41(18-20-42)24-34(44)40-16-21-46-2/h4-13,15,22,30,35H,3,14,16-21,24H2,1-2H3,(H,40,44).

What are the key properties of 2-[4-[2,3-bis(4-chlorophenyl)-6-(4-cyano-2-ethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?

2-[4-[2,3-bis(4-chlorophenyl)-6-(4-cyano-2-ethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 676.64 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,3-bis(4-chlorophenyl)-6-(4-cyano-2-ethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carbonyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 143290838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).