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

C29H30F2N4O3 — CID 42676497

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

2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 42676497) has the molecular formula C29H30F2N4O3 and a molecular weight of 520.58 g/mol. Its IUPAC name is 2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide
• PubChem CID: 42676497
• Molecular Formula: C29H30F2N4O3
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.23
• IUPAC Name: 2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide
• SMILES: CC(C)N(CC(=O)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1)C(=O)c1ccccc1F
• InChI: InChI=1S/C29H30F2N4O3/c1-20(2)35(29(38)25-8-3-4-9-26(25)31)19-27(36)32-23-10-12-24(13-11-23)33-14-16-34(17-15-33)28(37)21-6-5-7-22(30)18-21/h3-13,18,20H,14-17,19H2,1-2H3,(H,32,36)
• InChIKey: LDGYMFMOOTVRGE-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	4.42
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 2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The IUPAC name of 2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 42676497) is 2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide.

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

The canonical SMILES for 2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide is CC(C)N(CC(=O)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1)C(=O)c1ccccc1F.

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

The InChIKey is LDGYMFMOOTVRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O3/c1-20(2)35(29(38)25-8-3-4-9-26(25)31)19-27(36)32-23-10-12-24(13-11-23)33-14-16-34(17-15-33)28(37)21-6-5-7-22(30)18-21/h3-13,18,20H,14-17,19H2,1-2H3,(H,32,36).

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

2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 520.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 42676497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).