N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(butylamino)ethoxy]benzamide

C33H32F4N2O3 — CID 171835307

About N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(butylamino)ethoxy]benzamide

N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(butylamino)ethoxy]benzamide (PubChem CID 171835307) has the molecular formula C33H32F4N2O3 and a molecular weight of 580.62 g/mol. Its IUPAC name is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(butylamino)ethoxy]benzamide.

Molecular Properties

• Compound Name: N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(butylamino)ethoxy]benzamide
• PubChem CID: 171835307
• Molecular Formula: C33H32F4N2O3
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.23
• IUPAC Name: N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(butylamino)ethoxy]benzamide
• SMILES: CCCCNCCOc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)cc1
• InChI: InChI=1S/C33H32F4N2O3/c1-2-3-12-38-13-14-42-27-8-6-23(7-9-27)33(41)39-26-19-24(15-21-4-10-28(34)30(36)17-21)32(40)25(20-26)16-22-5-11-29(35)31(37)18-22/h4-11,15-18,26,38H,2-3,12-14,19-20H2,1H3,(H,39,41)/b24-15+,25-16+
• InChIKey: OSJRXAWSEIHLRT-FEZYOMQXSA-N
• XLogP: 6.64
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(butylamino)ethoxy]benzamide?

The IUPAC name of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(butylamino)ethoxy]benzamide (CID 171835307) is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(butylamino)ethoxy]benzamide.

What is the SMILES notation for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(butylamino)ethoxy]benzamide?

The canonical SMILES for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(butylamino)ethoxy]benzamide is CCCCNCCOc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)cc1.

What is the InChIKey of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(butylamino)ethoxy]benzamide?

The InChIKey is OSJRXAWSEIHLRT-FEZYOMQXSA-N. The full InChI is InChI=1S/C33H32F4N2O3/c1-2-3-12-38-13-14-42-27-8-6-23(7-9-27)33(41)39-26-19-24(15-21-4-10-28(34)30(36)17-21)32(40)25(20-26)16-22-5-11-29(35)31(37)18-22/h4-11,15-18,26,38H,2-3,12-14,19-20H2,1H3,(H,39,41)/b24-15+,25-16+.

What are the key properties of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(butylamino)ethoxy]benzamide?

N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(butylamino)ethoxy]benzamide has a molecular weight of 580.62 g/mol, XLogP of 6.64, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(butylamino)ethoxy]benzamide is sourced from PubChem (CID 171835307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).