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

C34H33F4N3O5 — CID 171835366

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

N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[bis(2-methoxyethyl)carbamoylamino]benzamide (PubChem CID 171835366) has the molecular formula C34H33F4N3O5 and a molecular weight of 639.65 g/mol. Its IUPAC name is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[bis(2-methoxyethyl)carbamoylamino]benzamide.

Molecular Properties

• Compound Name: N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[bis(2-methoxyethyl)carbamoylamino]benzamide
• PubChem CID: 171835366
• Molecular Formula: C34H33F4N3O5
• Molecular Weight: 639.65 g/mol
• Exact Mass: 639.24
• IUPAC Name: N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[bis(2-methoxyethyl)carbamoylamino]benzamide
• SMILES: COCCN(CCOC)C(=O)Nc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)cc1
• InChI: InChI=1S/C34H33F4N3O5/c1-45-13-11-41(12-14-46-2)34(44)40-26-7-5-23(6-8-26)33(43)39-27-19-24(15-21-3-9-28(35)30(37)17-21)32(42)25(20-27)16-22-4-10-29(36)31(38)18-22/h3-10,15-18,27H,11-14,19-20H2,1-2H3,(H,39,43)(H,40,44)/b24-15+,25-16+
• InChIKey: ZTYBDWXGGUIVSF-FEZYOMQXSA-N
• XLogP: 6.00
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.65
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[bis(2-methoxyethyl)carbamoylamino]benzamide?

The IUPAC name of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[bis(2-methoxyethyl)carbamoylamino]benzamide (CID 171835366) is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[bis(2-methoxyethyl)carbamoylamino]benzamide.

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

The canonical SMILES for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[bis(2-methoxyethyl)carbamoylamino]benzamide is COCCN(CCOC)C(=O)Nc1ccc(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-[bis(2-methoxyethyl)carbamoylamino]benzamide?

The InChIKey is ZTYBDWXGGUIVSF-FEZYOMQXSA-N. The full InChI is InChI=1S/C34H33F4N3O5/c1-45-13-11-41(12-14-46-2)34(44)40-26-7-5-23(6-8-26)33(43)39-27-19-24(15-21-3-9-28(35)30(37)17-21)32(42)25(20-27)16-22-4-10-29(36)31(38)18-22/h3-10,15-18,27H,11-14,19-20H2,1-2H3,(H,39,43)(H,40,44)/b24-15+,25-16+.

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

N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[bis(2-methoxyethyl)carbamoylamino]benzamide has a molecular weight of 639.65 g/mol, XLogP of 6.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 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-[bis(2-methoxyethyl)carbamoylamino]benzamide is sourced from PubChem (CID 171835366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).