2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

C40H48Cl2F3N3O9S — CID 126630127

IUPAC2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
SMILESO=S(=O)(N1CCC(Nc2cc(OCCOCCOCCOCCOCCOCCO)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C40H48Cl2F3N3O9S/c41-32-6-1-29(2-7-32)39(30-3-8-33(42)9-4-30)31-5-10-36-35(27-31)37(46-34-11-13-48(14-12-34)58(50,51)40(43,44)45)28-38(47-36)57-26-25-56-24-23-55-22-21-54-20-19-53-18-17-52-16-15-49/h1-10,27-28,34,39,49H,11-26H2,(H,46,47)
InChIKeyIYUNGEGRFVARTN-UHFFFAOYSA-N
MW874.80 g/mol
LogP6.90
Rot. Bonds24

About 2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol (PubChem CID 126630127) has the molecular formula C40H48Cl2F3N3O9S and a molecular weight of 874.80 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
PubChem CID126630127
Molecular FormulaC40H48Cl2F3N3O9S
Molecular Weight874.80 g/mol
Exact Mass873.24
IUPAC Name2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
SMILESO=S(=O)(N1CCC(Nc2cc(OCCOCCOCCOCCOCCOCCO)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C40H48Cl2F3N3O9S/c41-32-6-1-29(2-7-32)39(30-3-8-33(42)9-4-30)31-5-10-36-35(27-31)37(46-34-11-13-48(14-12-34)58(50,51)40(43,44)45)28-38(47-36)57-26-25-56-24-23-55-22-21-54-20-19-53-18-17-52-16-15-49/h1-10,27-28,34,39,49H,11-26H2,(H,46,47)
InChIKeyIYUNGEGRFVARTN-UHFFFAOYSA-N
XLogP6.90
TPSA137.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.80
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol (CID 126630127) is 2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol is O=S(=O)(N1CCC(Nc2cc(OCCOCCOCCOCCOCCOCCO)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?
The InChIKey is IYUNGEGRFVARTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48Cl2F3N3O9S/c41-32-6-1-29(2-7-32)39(30-3-8-33(42)9-4-30)31-5-10-36-35(27-31)37(46-34-11-13-48(14-12-34)58(50,51)40(43,44)45)28-38(47-36)57-26-25-56-24-23-55-22-21-54-20-19-53-18-17-52-16-15-49/h1-10,27-28,34,39,49H,11-26H2,(H,46,47).
What are the key properties of 2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?
2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol has a molecular weight of 874.80 g/mol, XLogP of 6.90, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 126630127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).