N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide

C44H42F2N4O5 — CID 122436535

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide (PubChem CID 122436535) has the molecular formula C44H42F2N4O5 and a molecular weight of 744.84 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide
• PubChem CID: 122436535
• Molecular Formula: C44H42F2N4O5
• Molecular Weight: 744.84 g/mol
• Exact Mass: 744.31
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide
• SMILES: COc1ccc(-c2nc(-c3ccc4c(c3)-c3ccccc3C4)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(OC)cc2F)c(F)c1
• InChI: InChI=1S/C44H42F2N4O5/c1-52-33-13-15-36(39(45)25-33)41-42(37-16-14-34(53-2)26-40(37)46)50(43(49-41)32-12-11-31-23-30-5-3-4-6-35(30)38(31)24-32)27-28-7-9-29(10-8-28)44(51)48-18-20-55-22-21-54-19-17-47/h3-16,24-26H,17-23,27,47H2,1-2H3,(H,48,51)
• InChIKey: PZQWVTKMFYIXJY-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.84
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide (CID 122436535) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide is COc1ccc(-c2nc(-c3ccc4c(c3)-c3ccccc3C4)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(OC)cc2F)c(F)c1.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?

The InChIKey is PZQWVTKMFYIXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F2N4O5/c1-52-33-13-15-36(39(45)25-33)41-42(37-16-14-34(53-2)26-40(37)46)50(43(49-41)32-12-11-31-23-30-5-3-4-6-35(30)38(31)24-32)27-28-7-9-29(10-8-28)44(51)48-18-20-55-22-21-54-19-17-47/h3-16,24-26H,17-23,27,47H2,1-2H3,(H,48,51).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide has a molecular weight of 744.84 g/mol, XLogP of 7.52, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(9H-fluoren-3-yl)-4,5-bis(2-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 122436535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).