4-(2-aminoethoxy)-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide;N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-[bis(prop-2-enyl)amino]ethoxy]benzamide

C64H56F8N4O6 — CID 171835416

About 4-(2-aminoethoxy)-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide;N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-[bis(prop-2-enyl)amino]ethoxy]benzamide

4-(2-aminoethoxy)-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide;N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-[bis(prop-2-enyl)amino]ethoxy]benzamide (PubChem CID 171835416) has the molecular formula C64H56F8N4O6 and a molecular weight of 1129.16 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide;N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-[bis(prop-2-enyl)amino]ethoxy]benzamide.

Molecular Properties

• Compound Name: 4-(2-aminoethoxy)-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide;N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-[bis(prop-2-enyl)amino]ethoxy]benzamide
• PubChem CID: 171835416
• Molecular Formula: C64H56F8N4O6
• Molecular Weight: 1129.16 g/mol
• Exact Mass: 1128.41
• IUPAC Name: 4-(2-aminoethoxy)-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide;N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-[bis(prop-2-enyl)amino]ethoxy]benzamide
• SMILES: C=CCN(CC=C)CCOc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)cc1.NCCOc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)cc1
• InChI: InChI=1S/C35H32F4N2O3.C29H24F4N2O3/c1-3-13-41(14-4-2)15-16-44-29-9-7-25(8-10-29)35(43)40-28-21-26(17-23-5-11-30(36)32(38)19-23)34(42)27(22-28)18-24-6-12-31(37)33(39)20-24;30-24-7-1-17(13-26(24)32)11-20-15-22(35-29(37)19-3-5-23(6-4-19)38-10-9-34)16-21(28(20)36)12-18-2-8-25(31)27(33)14-18/h3-12,17-20,28H,1-2,13-16,21-22H2,(H,40,43);1-8,11-14,22H,9-10,15-16,34H2,(H,35,37)/b26-17+,27-18+;20-11+,21-12+
• InChIKey: QFRNFHHXIWTRGT-NZYWDODVSA-N
• XLogP: 12.13
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.16
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(2-aminoethoxy)-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide;N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-[bis(prop-2-enyl)amino]ethoxy]benzamide (CID 171835416) is 4-(2-aminoethoxy)-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide;N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-[bis(prop-2-enyl)amino]ethoxy]benzamide.

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

The canonical SMILES for 4-(2-aminoethoxy)-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide;N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-[bis(prop-2-enyl)amino]ethoxy]benzamide is C=CCN(CC=C)CCOc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)cc1.NCCOc1ccc(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 4-(2-aminoethoxy)-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide;N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-[bis(prop-2-enyl)amino]ethoxy]benzamide?

The InChIKey is QFRNFHHXIWTRGT-NZYWDODVSA-N. The full InChI is InChI=1S/C35H32F4N2O3.C29H24F4N2O3/c1-3-13-41(14-4-2)15-16-44-29-9-7-25(8-10-29)35(43)40-28-21-26(17-23-5-11-30(36)32(38)19-23)34(42)27(22-28)18-24-6-12-31(37)33(39)20-24;30-24-7-1-17(13-26(24)32)11-20-15-22(35-29(37)19-3-5-23(6-4-19)38-10-9-34)16-21(28(20)36)12-18-2-8-25(31)27(33)14-18/h3-12,17-20,28H,1-2,13-16,21-22H2,(H,40,43);1-8,11-14,22H,9-10,15-16,34H2,(H,35,37)/b26-17+,27-18+;20-11+,21-12+.

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

4-(2-aminoethoxy)-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide;N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-[bis(prop-2-enyl)amino]ethoxy]benzamide has a molecular weight of 1129.16 g/mol, XLogP of 12.13, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoethoxy)-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide;N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-[bis(prop-2-enyl)amino]ethoxy]benzamide is sourced from PubChem (CID 171835416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).