4-[3-(2,2-difluoroethyl)phenyl]-2,6-difluoro-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]benzamide

C41H39F5N6O5 — CID 176581559

About 4-[3-(2,2-difluoroethyl)phenyl]-2,6-difluoro-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]benzamide

4-[3-(2,2-difluoroethyl)phenyl]-2,6-difluoro-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]benzamide (PubChem CID 176581559) has the molecular formula C41H39F5N6O5 and a molecular weight of 790.79 g/mol. Its IUPAC name is 4-[3-(2,2-difluoroethyl)phenyl]-2,6-difluoro-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-(2,2-difluoroethyl)phenyl]-2,6-difluoro-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]benzamide
• PubChem CID: 176581559
• Molecular Formula: C41H39F5N6O5
• Molecular Weight: 790.79 g/mol
• Exact Mass: 790.29
• IUPAC Name: 4-[3-(2,2-difluoroethyl)phenyl]-2,6-difluoro-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]benzamide
• SMILES: O=C(NCCOCCNCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)c1c(F)cc(-c2cccc(CC(F)F)c2)cc1F
• InChI: InChI=1S/C41H39F5N6O5/c42-32-9-8-26(20-35-29-6-1-2-7-30(29)39(54)50-49-35)19-31(32)41(56)52-14-12-51(13-15-52)37(53)24-47-10-16-57-17-11-48-40(55)38-33(43)22-28(23-34(38)44)27-5-3-4-25(18-27)21-36(45)46/h1-9,18-19,22-23,36,47H,10-17,20-21,24H2,(H,48,55)(H,50,54)
• InChIKey: SJZSDGIIGIUGEO-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 136.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.79
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-difluoroethyl)phenyl]-2,6-difluoro-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]benzamide?

The IUPAC name of 4-[3-(2,2-difluoroethyl)phenyl]-2,6-difluoro-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]benzamide (CID 176581559) is 4-[3-(2,2-difluoroethyl)phenyl]-2,6-difluoro-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]benzamide.

What is the SMILES notation for 4-[3-(2,2-difluoroethyl)phenyl]-2,6-difluoro-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]benzamide?

The canonical SMILES for 4-[3-(2,2-difluoroethyl)phenyl]-2,6-difluoro-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]benzamide is O=C(NCCOCCNCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)c1c(F)cc(-c2cccc(CC(F)F)c2)cc1F.

What is the InChIKey of 4-[3-(2,2-difluoroethyl)phenyl]-2,6-difluoro-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]benzamide?

The InChIKey is SJZSDGIIGIUGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F5N6O5/c42-32-9-8-26(20-35-29-6-1-2-7-30(29)39(54)50-49-35)19-31(32)41(56)52-14-12-51(13-15-52)37(53)24-47-10-16-57-17-11-48-40(55)38-33(43)22-28(23-34(38)44)27-5-3-4-25(18-27)21-36(45)46/h1-9,18-19,22-23,36,47H,10-17,20-21,24H2,(H,48,55)(H,50,54).

What are the key properties of 4-[3-(2,2-difluoroethyl)phenyl]-2,6-difluoro-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]benzamide?

4-[3-(2,2-difluoroethyl)phenyl]-2,6-difluoro-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]benzamide has a molecular weight of 790.79 g/mol, XLogP of 4.73, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2,2-difluoroethyl)phenyl]-2,6-difluoro-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]benzamide is sourced from PubChem (CID 176581559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).