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

C30H26Cl2F3N3O5S — CID 118329993

IUPAC2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyacetic acid
SMILESO=C(O)COc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=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)
InChIKeyPIVZSKWUQYYFKC-UHFFFAOYSA-N
MW668.52 g/mol
LogP6.91
Rot. Bonds9

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 Name2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyacetic acid
PubChem CID118329993
Molecular FormulaC30H26Cl2F3N3O5S
Molecular Weight668.52 g/mol
Exact Mass667.09
IUPAC Name2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyacetic acid
SMILESO=C(O)COc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=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)
InChIKeyPIVZSKWUQYYFKC-UHFFFAOYSA-N
XLogP6.91
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.52
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).