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

C33H30F2N4O3 — CID 42676482

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

N-benzyl-3-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide (PubChem CID 42676482) has the molecular formula C33H30F2N4O3 and a molecular weight of 568.62 g/mol. Its IUPAC name is N-benzyl-3-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-benzyl-3-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
• PubChem CID: 42676482
• Molecular Formula: C33H30F2N4O3
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.23
• IUPAC Name: N-benzyl-3-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
• SMILES: O=C(CN(Cc1ccccc1)C(=O)c1cccc(F)c1)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
• InChI: InChI=1S/C33H30F2N4O3/c34-27-10-4-8-25(20-27)32(41)38-18-16-37(17-19-38)30-14-12-29(13-15-30)36-31(40)23-39(22-24-6-2-1-3-7-24)33(42)26-9-5-11-28(35)21-26/h1-15,20-21H,16-19,22-23H2,(H,36,40)
• InChIKey: KYVVMHBJECULBV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide?

The IUPAC name of N-benzyl-3-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide (CID 42676482) is N-benzyl-3-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide.

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

The canonical SMILES for N-benzyl-3-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide is O=C(CN(Cc1ccccc1)C(=O)c1cccc(F)c1)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1.

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

The InChIKey is KYVVMHBJECULBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N4O3/c34-27-10-4-8-25(20-27)32(41)38-18-16-37(17-19-38)30-14-12-29(13-15-30)36-31(40)23-39(22-24-6-2-1-3-7-24)33(42)26-9-5-11-28(35)21-26/h1-15,20-21H,16-19,22-23H2,(H,36,40).

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

N-benzyl-3-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide has a molecular weight of 568.62 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide is sourced from PubChem (CID 42676482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).