2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2,2,2-trifluoroacetic acid

C50H65Cl2F6N3O15S — CID 126617684

About 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2,2,2-trifluoroacetic acid

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 126617684) has the molecular formula C50H65Cl2F6N3O15S and a molecular weight of 1165.04 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2,2,2-trifluoroacetic acid
• PubChem CID: 126617684
• Molecular Formula: C50H65Cl2F6N3O15S
• Molecular Weight: 1165.04 g/mol
• Exact Mass: 1163.34
• IUPAC Name: 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=S(=O)(N1CCC(Nc2ccnc3c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
• InChI: InChI=1S/C48H64Cl2F3N3O13S.C2HF3O2/c49-40-5-1-37(2-6-40)46(38-3-7-41(50)8-4-38)39-35-43-44(55-42-10-13-56(14-11-42)70(58,59)48(51,52)53)9-12-54-47(43)45(36-39)69-34-33-68-32-31-67-30-29-66-28-27-65-26-25-64-24-23-63-22-21-62-20-19-61-18-17-60-16-15-57;3-2(4,5)1(6)7/h1-9,12,35-36,42,46,57H,10-11,13-34H2,(H,54,55);(H,6,7)
• InChIKey: XGROLJYZKUOJET-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 212.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.04
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2,2,2-trifluoroacetic acid (CID 126617684) is 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(N1CCC(Nc2ccnc3c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2,2,2-trifluoroacetic acid?

The InChIKey is XGROLJYZKUOJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64Cl2F3N3O13S.C2HF3O2/c49-40-5-1-37(2-6-40)46(38-3-7-41(50)8-4-38)39-35-43-44(55-42-10-13-56(14-11-42)70(58,59)48(51,52)53)9-12-54-47(43)45(36-39)69-34-33-68-32-31-67-30-29-66-28-27-65-26-25-64-24-23-63-22-21-62-20-19-61-18-17-60-16-15-57;3-2(4,5)1(6)7/h1-9,12,35-36,42,46,57H,10-11,13-34H2,(H,54,55);(H,6,7).

What are the key properties of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2,2,2-trifluoroacetic acid?

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 1165.04 g/mol, XLogP of 7.60, 36 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126617684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).