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

C30H33FN4O3 — CID 42676286

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

4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 42676286) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is 4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide
• PubChem CID: 42676286
• Molecular Formula: C30H33FN4O3
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.25
• IUPAC Name: 4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide
• SMILES: Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CN(C(=O)c4ccc(F)cc4)C(C)C)cc3)CC2)cc1
• InChI: InChI=1S/C30H33FN4O3/c1-21(2)35(30(38)24-8-10-25(31)11-9-24)20-28(36)32-26-12-14-27(15-13-26)33-16-18-34(19-17-33)29(37)23-6-4-22(3)5-7-23/h4-15,21H,16-20H2,1-3H3,(H,32,36)
• InChIKey: UDUQPYVEUUSQPZ-UHFFFAOYSA-N
• XLogP: 4.59
• 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	516.62
LogP ≤ 5	4.59
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 4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The IUPAC name of 4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 42676286) is 4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide.

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

The canonical SMILES for 4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide is Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CN(C(=O)c4ccc(F)cc4)C(C)C)cc3)CC2)cc1.

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

The InChIKey is UDUQPYVEUUSQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-21(2)35(30(38)24-8-10-25(31)11-9-24)20-28(36)32-26-12-14-27(15-13-26)33-16-18-34(19-17-33)29(37)23-6-4-22(3)5-7-23/h4-15,21H,16-20H2,1-3H3,(H,32,36).

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

4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 516.62 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 42676286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).