3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]propanoic acid

C33H32Cl2F3N3O6S — CID 126630136

About 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]propanoic acid

3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]propanoic acid (PubChem CID 126630136) has the molecular formula C33H32Cl2F3N3O6S and a molecular weight of 726.60 g/mol. Its IUPAC name is 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]propanoic acid
• PubChem CID: 126630136
• Molecular Formula: C33H32Cl2F3N3O6S
• Molecular Weight: 726.60 g/mol
• Exact Mass: 725.13
• IUPAC Name: 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]propanoic acid
• SMILES: O=C(O)CCOCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
• InChI: InChI=1S/C33H32Cl2F3N3O6S/c34-24-5-1-21(2-6-24)31(22-3-7-25(35)8-4-22)23-19-27-28(40-26-10-14-41(15-11-26)48(44,45)33(36,37)38)9-13-39-32(27)29(20-23)47-18-17-46-16-12-30(42)43/h1-9,13,19-20,26,31H,10-12,14-18H2,(H,39,40)(H,42,43)
• InChIKey: XISBPXVAJLYJIJ-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.60
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]propanoic acid?

The IUPAC name of 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]propanoic acid (CID 126630136) is 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]propanoic acid?

The canonical SMILES for 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]propanoic acid is O=C(O)CCOCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12.

What is the InChIKey of 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]propanoic acid?

The InChIKey is XISBPXVAJLYJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2F3N3O6S/c34-24-5-1-21(2-6-24)31(22-3-7-25(35)8-4-22)23-19-27-28(40-26-10-14-41(15-11-26)48(44,45)33(36,37)38)9-13-39-32(27)29(20-23)47-18-17-46-16-12-30(42)43/h1-9,13,19-20,26,31H,10-12,14-18H2,(H,39,40)(H,42,43).

What are the key properties of 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]propanoic acid?

3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]propanoic acid has a molecular weight of 726.60 g/mol, XLogP of 7.32, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]propanoic acid is sourced from PubChem (CID 126630136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).