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

C30H26Cl2F3N3O5S — CID 118329993

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

2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyacetic acid (PubChem CID 118329993) has the molecular formula C30H26Cl2F3N3O5S and a molecular weight of 668.52 g/mol. Its IUPAC name is 2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyacetic acid
• PubChem CID: 118329993
• Molecular Formula: C30H26Cl2F3N3O5S
• Molecular Weight: 668.52 g/mol
• Exact Mass: 667.09
• IUPAC Name: 2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyacetic acid
• SMILES: O=C(O)COc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
• InChI: InChI=1S/C30H26Cl2F3N3O5S/c31-21-6-1-18(2-7-21)29(19-3-8-22(32)9-4-19)20-5-10-25-24(15-20)26(16-27(37-25)43-17-28(39)40)36-23-11-13-38(14-12-23)44(41,42)30(33,34)35/h1-10,15-16,23,29H,11-14,17H2,(H,36,37)(H,39,40)
• InChIKey: PIVZSKWUQYYFKC-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.52
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyacetic acid (CID 118329993) is 2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyacetic acid.

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

The canonical SMILES for 2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyacetic acid is O=C(O)COc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.

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

The InChIKey is PIVZSKWUQYYFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2F3N3O5S/c31-21-6-1-18(2-7-21)29(19-3-8-22(32)9-4-19)20-5-10-25-24(15-20)26(16-27(37-25)43-17-28(39)40)36-23-11-13-38(14-12-23)44(41,42)30(33,34)35/h1-10,15-16,23,29H,11-14,17H2,(H,36,37)(H,39,40).

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

2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyacetic acid has a molecular weight of 668.52 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyacetic acid is sourced from PubChem (CID 118329993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).