2-[[5-[4-[[1-(3-ethyl-4-formylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-4-fluoro-2-methylphenyl]methyl-formylamino]-N-methyl-5-oxopentanamide

C34H46FN5O4 — CID 166981532

About 2-[[5-[4-[[1-(3-ethyl-4-formylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-4-fluoro-2-methylphenyl]methyl-formylamino]-N-methyl-5-oxopentanamide

2-[[5-[4-[[1-(3-ethyl-4-formylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-4-fluoro-2-methylphenyl]methyl-formylamino]-N-methyl-5-oxopentanamide (PubChem CID 166981532) has the molecular formula C34H46FN5O4 and a molecular weight of 607.77 g/mol. Its IUPAC name is 2-[[5-[4-[[1-(3-ethyl-4-formylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-4-fluoro-2-methylphenyl]methyl-formylamino]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[[5-[4-[[1-(3-ethyl-4-formylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-4-fluoro-2-methylphenyl]methyl-formylamino]-N-methyl-5-oxopentanamide
• PubChem CID: 166981532
• Molecular Formula: C34H46FN5O4
• Molecular Weight: 607.77 g/mol
• Exact Mass: 607.35
• IUPAC Name: 2-[[5-[4-[[1-(3-ethyl-4-formylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-4-fluoro-2-methylphenyl]methyl-formylamino]-N-methyl-5-oxopentanamide
• SMILES: CCc1cc(N2CCC(CN3CCN(c4cc(CN(C=O)C(CCC=O)C(=O)NC)c(C)cc4F)CC3)CC2)ccc1C=O
• InChI: InChI=1S/C34H46FN5O4/c1-4-27-19-30(8-7-28(27)23-42)38-11-9-26(10-12-38)21-37-13-15-39(16-14-37)33-20-29(25(2)18-31(33)35)22-40(24-43)32(6-5-17-41)34(44)36-3/h7-8,17-20,23-24,26,32H,4-6,9-16,21-22H2,1-3H3,(H,36,44)
• InChIKey: CULKOPLQLRMKJK-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 93.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.77
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[[1-(3-ethyl-4-formylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-4-fluoro-2-methylphenyl]methyl-formylamino]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[[5-[4-[[1-(3-ethyl-4-formylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-4-fluoro-2-methylphenyl]methyl-formylamino]-N-methyl-5-oxopentanamide (CID 166981532) is 2-[[5-[4-[[1-(3-ethyl-4-formylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-4-fluoro-2-methylphenyl]methyl-formylamino]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[[5-[4-[[1-(3-ethyl-4-formylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-4-fluoro-2-methylphenyl]methyl-formylamino]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[[5-[4-[[1-(3-ethyl-4-formylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-4-fluoro-2-methylphenyl]methyl-formylamino]-N-methyl-5-oxopentanamide is CCc1cc(N2CCC(CN3CCN(c4cc(CN(C=O)C(CCC=O)C(=O)NC)c(C)cc4F)CC3)CC2)ccc1C=O.

What is the InChIKey of 2-[[5-[4-[[1-(3-ethyl-4-formylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-4-fluoro-2-methylphenyl]methyl-formylamino]-N-methyl-5-oxopentanamide?

The InChIKey is CULKOPLQLRMKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46FN5O4/c1-4-27-19-30(8-7-28(27)23-42)38-11-9-26(10-12-38)21-37-13-15-39(16-14-37)33-20-29(25(2)18-31(33)35)22-40(24-43)32(6-5-17-41)34(44)36-3/h7-8,17-20,23-24,26,32H,4-6,9-16,21-22H2,1-3H3,(H,36,44).

What are the key properties of 2-[[5-[4-[[1-(3-ethyl-4-formylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-4-fluoro-2-methylphenyl]methyl-formylamino]-N-methyl-5-oxopentanamide?

2-[[5-[4-[[1-(3-ethyl-4-formylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-4-fluoro-2-methylphenyl]methyl-formylamino]-N-methyl-5-oxopentanamide has a molecular weight of 607.77 g/mol, XLogP of 3.60, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-[[1-(3-ethyl-4-formylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-4-fluoro-2-methylphenyl]methyl-formylamino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166981532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).