2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

C29H30ClFN4O4 — CID 42676358

About 2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (PubChem CID 42676358) has the molecular formula C29H30ClFN4O4 and a molecular weight of 553.03 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
• PubChem CID: 42676358
• Molecular Formula: C29H30ClFN4O4
• Molecular Weight: 553.03 g/mol
• Exact Mass: 552.19
• IUPAC Name: 2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
• SMILES: COCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C29H30ClFN4O4/c1-39-19-18-35(28(37)23-6-2-4-8-25(23)30)20-27(36)32-21-10-12-22(13-11-21)33-14-16-34(17-15-33)29(38)24-7-3-5-9-26(24)31/h2-13H,14-20H2,1H3,(H,32,36)
• InChIKey: BTJRNRKMKZPPFH-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.03
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

The IUPAC name of 2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (CID 42676358) is 2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for 2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

The canonical SMILES for 2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)C(=O)c1ccccc1Cl.

What is the InChIKey of 2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

The InChIKey is BTJRNRKMKZPPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O4/c1-39-19-18-35(28(37)23-6-2-4-8-25(23)30)20-27(36)32-21-10-12-22(13-11-21)33-14-16-34(17-15-33)29(38)24-7-3-5-9-26(24)31/h2-13H,14-20H2,1H3,(H,32,36).

What are the key properties of 2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 553.03 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 42676358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).