4-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

C29H30ClFN4O4 — CID 42676466

About 4-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

4-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (PubChem CID 42676466) has the molecular formula C29H30ClFN4O4 and a molecular weight of 553.03 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
• PubChem CID: 42676466
• Molecular Formula: C29H30ClFN4O4
• Molecular Weight: 553.03 g/mol
• Exact Mass: 552.19
• IUPAC Name: 4-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
• SMILES: COCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1)C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H30ClFN4O4/c1-39-18-17-35(28(37)21-5-7-23(30)8-6-21)20-27(36)32-25-9-11-26(12-10-25)33-13-15-34(16-14-33)29(38)22-3-2-4-24(31)19-22/h2-12,19H,13-18,20H2,1H3,(H,32,36)
• InChIKey: HOQOXJTVIHOZBX-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 4-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

The IUPAC name of 4-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (CID 42676466) is 4-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for 4-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

The canonical SMILES for 4-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1)C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

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

What are the key properties of 4-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

4-chloro-N-[2-[4-[4-(3-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 4-chloro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 42676466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).