6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine

C43H54Cl2F3N3O10S — CID 126630168

IUPAC6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
SMILESCOCCOCCOCCOCCOCCOCCOCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C43H54Cl2F3N3O10S/c1-54-16-17-55-18-19-56-20-21-57-22-23-58-24-25-59-26-27-60-28-29-61-41-31-40(49-37-12-14-51(15-13-37)62(52,53)43(46,47)48)38-30-34(6-11-39(38)50-41)42(32-2-7-35(44)8-3-32)33-4-9-36(45)10-5-33/h2-11,30-31,37,42H,12-29H2,1H3,(H,49,50)
InChIKeyDIXRYIXTTKWMBM-UHFFFAOYSA-N
MW932.88 g/mol
LogP7.57
Rot. Bonds28

About 6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine

6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine (PubChem CID 126630168) has the molecular formula C43H54Cl2F3N3O10S and a molecular weight of 932.88 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
PubChem CID126630168
Molecular FormulaC43H54Cl2F3N3O10S
Molecular Weight932.88 g/mol
Exact Mass931.29
IUPAC Name6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
SMILESCOCCOCCOCCOCCOCCOCCOCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C43H54Cl2F3N3O10S/c1-54-16-17-55-18-19-56-20-21-57-22-23-58-24-25-59-26-27-60-28-29-61-41-31-40(49-37-12-14-51(15-13-37)62(52,53)43(46,47)48)38-30-34(6-11-39(38)50-41)42(32-2-7-35(44)8-3-32)33-4-9-36(45)10-5-33/h2-11,30-31,37,42H,12-29H2,1H3,(H,49,50)
InChIKeyDIXRYIXTTKWMBM-UHFFFAOYSA-N
XLogP7.57
TPSA136.14 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.88
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine (CID 126630168) is 6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine is COCCOCCOCCOCCOCCOCCOCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
The InChIKey is DIXRYIXTTKWMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54Cl2F3N3O10S/c1-54-16-17-55-18-19-56-20-21-57-22-23-58-24-25-59-26-27-60-28-29-61-41-31-40(49-37-12-14-51(15-13-37)62(52,53)43(46,47)48)38-30-34(6-11-39(38)50-41)42(32-2-7-35(44)8-3-32)33-4-9-36(45)10-5-33/h2-11,30-31,37,42H,12-29H2,1H3,(H,49,50).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine has a molecular weight of 932.88 g/mol, XLogP of 7.57, 28 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine is sourced from PubChem (CID 126630168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).