N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[3-(dimethylamino)propyl]benzamide

C32H30F4N2O2 — CID 170021095

About N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[3-(dimethylamino)propyl]benzamide

N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[3-(dimethylamino)propyl]benzamide (PubChem CID 170021095) has the molecular formula C32H30F4N2O2 and a molecular weight of 550.60 g/mol. Its IUPAC name is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

• Compound Name: N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[3-(dimethylamino)propyl]benzamide
• PubChem CID: 170021095
• Molecular Formula: C32H30F4N2O2
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.22
• IUPAC Name: N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[3-(dimethylamino)propyl]benzamide
• SMILES: CN(C)CCCc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)cc1
• InChI: InChI=1S/C32H30F4N2O2/c1-38(2)13-3-4-20-5-9-23(10-6-20)32(40)37-26-18-24(14-21-7-11-27(33)29(35)16-21)31(39)25(19-26)15-22-8-12-28(34)30(36)17-22/h5-12,14-17,26H,3-4,13,18-19H2,1-2H3,(H,37,40)/b24-14+,25-15+
• InChIKey: JXFQPPMXCZKFFP-KOJZRSEWSA-N
• XLogP: 6.37
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', '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-[3-(dimethylamino)propyl]benzamide?

The IUPAC name of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[3-(dimethylamino)propyl]benzamide (CID 170021095) is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[3-(dimethylamino)propyl]benzamide.

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

The canonical SMILES for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[3-(dimethylamino)propyl]benzamide is CN(C)CCCc1ccc(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-[3-(dimethylamino)propyl]benzamide?

The InChIKey is JXFQPPMXCZKFFP-KOJZRSEWSA-N. The full InChI is InChI=1S/C32H30F4N2O2/c1-38(2)13-3-4-20-5-9-23(10-6-20)32(40)37-26-18-24(14-21-7-11-27(33)29(35)16-21)31(39)25(19-26)15-22-8-12-28(34)30(36)17-22/h5-12,14-17,26H,3-4,13,18-19H2,1-2H3,(H,37,40)/b24-14+,25-15+.

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

N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[3-(dimethylamino)propyl]benzamide has a molecular weight of 550.60 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 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-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 170021095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).