2-amino-1-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-N,4-N-diethyl-3-methanimidoylbenzene-1,4-dicarboxamide

C33H30F4N4O3 — CID 171835292

About 2-amino-1-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-N,4-N-diethyl-3-methanimidoylbenzene-1,4-dicarboxamide

2-amino-1-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-N,4-N-diethyl-3-methanimidoylbenzene-1,4-dicarboxamide (PubChem CID 171835292) has the molecular formula C33H30F4N4O3 and a molecular weight of 606.62 g/mol. Its IUPAC name is 2-amino-1-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-N,4-N-diethyl-3-methanimidoylbenzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 2-amino-1-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-N,4-N-diethyl-3-methanimidoylbenzene-1,4-dicarboxamide
• PubChem CID: 171835292
• Molecular Formula: C33H30F4N4O3
• Molecular Weight: 606.62 g/mol
• Exact Mass: 606.23
• IUPAC Name: 2-amino-1-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-N,4-N-diethyl-3-methanimidoylbenzene-1,4-dicarboxamide
• SMILES: [H]/N=C/c1c(C(=O)N(CC)CC)ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)c1N
• InChI: InChI=1S/C33H30F4N4O3/c1-3-41(4-2)33(44)23-7-8-24(30(39)25(23)17-38)32(43)40-22-15-20(11-18-5-9-26(34)28(36)13-18)31(42)21(16-22)12-19-6-10-27(35)29(37)14-19/h5-14,17,22,38H,3-4,15-16,39H2,1-2H3,(H,40,43)/b20-11+,21-12+,38-17+
• InChIKey: ZOMKTCUNSJUORF-VWYAFKAUSA-N
• XLogP: 5.93
• TPSA: 116.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.62
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-N,4-N-diethyl-3-methanimidoylbenzene-1,4-dicarboxamide?

The IUPAC name of 2-amino-1-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-N,4-N-diethyl-3-methanimidoylbenzene-1,4-dicarboxamide (CID 171835292) is 2-amino-1-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-N,4-N-diethyl-3-methanimidoylbenzene-1,4-dicarboxamide.

What is the SMILES notation for 2-amino-1-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-N,4-N-diethyl-3-methanimidoylbenzene-1,4-dicarboxamide?

The canonical SMILES for 2-amino-1-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-N,4-N-diethyl-3-methanimidoylbenzene-1,4-dicarboxamide is [H]/N=C/c1c(C(=O)N(CC)CC)ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)c1N.

What is the InChIKey of 2-amino-1-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-N,4-N-diethyl-3-methanimidoylbenzene-1,4-dicarboxamide?

The InChIKey is ZOMKTCUNSJUORF-VWYAFKAUSA-N. The full InChI is InChI=1S/C33H30F4N4O3/c1-3-41(4-2)33(44)23-7-8-24(30(39)25(23)17-38)32(43)40-22-15-20(11-18-5-9-26(34)28(36)13-18)31(42)21(16-22)12-19-6-10-27(35)29(37)14-19/h5-14,17,22,38H,3-4,15-16,39H2,1-2H3,(H,40,43)/b20-11+,21-12+,38-17+.

What are the key properties of 2-amino-1-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-N,4-N-diethyl-3-methanimidoylbenzene-1,4-dicarboxamide?

2-amino-1-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-N,4-N-diethyl-3-methanimidoylbenzene-1,4-dicarboxamide has a molecular weight of 606.62 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-N,4-N-diethyl-3-methanimidoylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 171835292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).