6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoic acid

C34H34Cl2F3N3O5S — CID 118329995

About 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoic acid

6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoic acid (PubChem CID 118329995) has the molecular formula C34H34Cl2F3N3O5S and a molecular weight of 724.63 g/mol. Its IUPAC name is 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoic acid.

Molecular Properties

• Compound Name: 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoic acid
• PubChem CID: 118329995
• Molecular Formula: C34H34Cl2F3N3O5S
• Molecular Weight: 724.63 g/mol
• Exact Mass: 723.15
• IUPAC Name: 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoic acid
• SMILES: O=C(O)CCCCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
• InChI: InChI=1S/C34H34Cl2F3N3O5S/c35-25-10-5-22(6-11-25)33(23-7-12-26(36)13-8-23)24-9-14-29-28(20-24)30(21-31(41-29)47-19-3-1-2-4-32(43)44)40-27-15-17-42(18-16-27)48(45,46)34(37,38)39/h5-14,20-21,27,33H,1-4,15-19H2,(H,40,41)(H,43,44)
• InChIKey: YLLXEQXOWQTGDY-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.63
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoic acid?

The IUPAC name of 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoic acid (CID 118329995) is 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoic acid.

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

The canonical SMILES for 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoic acid is O=C(O)CCCCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.

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

The InChIKey is YLLXEQXOWQTGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl2F3N3O5S/c35-25-10-5-22(6-11-25)33(23-7-12-26(36)13-8-23)24-9-14-29-28(20-24)30(21-31(41-29)47-19-3-1-2-4-32(43)44)40-27-15-17-42(18-16-27)48(45,46)34(37,38)39/h5-14,20-21,27,33H,1-4,15-19H2,(H,40,41)(H,43,44).

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

6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoic acid has a molecular weight of 724.63 g/mol, XLogP of 8.47, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoic acid is sourced from PubChem (CID 118329995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).