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

C34H35Cl2F3N4O5S — CID 162598571

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

3-[3-[[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]amino]propoxy]propanoic acid (PubChem CID 162598571) has the molecular formula C34H35Cl2F3N4O5S and a molecular weight of 739.64 g/mol. Its IUPAC name is 3-[3-[[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]amino]propoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]amino]propoxy]propanoic acid
• PubChem CID: 162598571
• Molecular Formula: C34H35Cl2F3N4O5S
• Molecular Weight: 739.64 g/mol
• Exact Mass: 738.17
• IUPAC Name: 3-[3-[[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]amino]propoxy]propanoic acid
• SMILES: O=C(O)CCOCCCNc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
• InChI: InChI=1S/C34H35Cl2F3N4O5S/c35-25-6-2-22(3-7-25)32(23-4-8-26(36)9-5-23)24-20-28-29(42-27-11-16-43(17-12-27)49(46,47)34(37,38)39)10-15-41-33(28)30(21-24)40-14-1-18-48-19-13-31(44)45/h2-10,15,20-21,27,32,40H,1,11-14,16-19H2,(H,41,42)(H,44,45)
• InChIKey: QJHOLIAWUOBTRV-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.64
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
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-[3-[[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]amino]propoxy]propanoic acid?

The IUPAC name of 3-[3-[[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]amino]propoxy]propanoic acid (CID 162598571) is 3-[3-[[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]amino]propoxy]propanoic acid.

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

The canonical SMILES for 3-[3-[[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]amino]propoxy]propanoic acid is O=C(O)CCOCCCNc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12.

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

The InChIKey is QJHOLIAWUOBTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2F3N4O5S/c35-25-6-2-22(3-7-25)32(23-4-8-26(36)9-5-23)24-20-28-29(42-27-11-16-43(17-12-27)49(46,47)34(37,38)39)10-15-41-33(28)30(21-24)40-14-1-18-48-19-13-31(44)45/h2-10,15,20-21,27,32,40H,1,11-14,16-19H2,(H,41,42)(H,44,45).

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

3-[3-[[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]amino]propoxy]propanoic acid has a molecular weight of 739.64 g/mol, XLogP of 7.74, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]amino]propoxy]propanoic acid is sourced from PubChem (CID 162598571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).