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

C34H36Cl2F3N3O6S — CID 126630133

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

2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethanol (PubChem CID 126630133) has the molecular formula C34H36Cl2F3N3O6S and a molecular weight of 742.64 g/mol. Its IUPAC name is 2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethanol
• PubChem CID: 126630133
• Molecular Formula: C34H36Cl2F3N3O6S
• Molecular Weight: 742.64 g/mol
• Exact Mass: 741.17
• IUPAC Name: 2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethanol
• SMILES: O=S(=O)(N1CCC(Nc2cc(OCCOCCOCCO)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
• InChI: InChI=1S/C34H36Cl2F3N3O6S/c35-26-6-1-23(2-7-26)33(24-3-8-27(36)9-4-24)25-5-10-30-29(21-25)31(22-32(41-30)48-20-19-47-18-17-46-16-15-43)40-28-11-13-42(14-12-28)49(44,45)34(37,38)39/h1-10,21-22,28,33,43H,11-20H2,(H,40,41)
• InChIKey: IAJHDDRCBQVUMU-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.64
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethanol?

The IUPAC name of 2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethanol (CID 126630133) is 2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethanol.

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

The canonical SMILES for 2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethanol is O=S(=O)(N1CCC(Nc2cc(OCCOCCOCCO)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F.

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

The InChIKey is IAJHDDRCBQVUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2F3N3O6S/c35-26-6-1-23(2-7-26)33(24-3-8-27(36)9-4-24)25-5-10-30-29(21-25)31(22-32(41-30)48-20-19-47-18-17-46-16-15-43)40-28-11-13-42(14-12-28)49(44,45)34(37,38)39/h1-10,21-22,28,33,43H,11-20H2,(H,40,41).

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

2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethanol has a molecular weight of 742.64 g/mol, XLogP of 6.85, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethanol is sourced from PubChem (CID 126630133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).