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

C37H42Cl2F3N3O7S — CID 126630141

IUPAC6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
SMILESCOCCOCCOCCOCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C37H42Cl2F3N3O7S/c1-48-16-17-49-18-19-50-20-21-51-22-23-52-35-25-34(43-31-12-14-45(15-13-31)53(46,47)37(40,41)42)32-24-28(6-11-33(32)44-35)36(26-2-7-29(38)8-3-26)27-4-9-30(39)10-5-27/h2-11,24-25,31,36H,12-23H2,1H3,(H,43,44)
InChIKeySIMAKTBXLAZEHL-UHFFFAOYSA-N
MW800.72 g/mol
LogP7.52
Rot. Bonds19

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

6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine (PubChem CID 126630141) has the molecular formula C37H42Cl2F3N3O7S and a molecular weight of 800.72 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-(2-methoxyethoxy)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-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
PubChem CID126630141
Molecular FormulaC37H42Cl2F3N3O7S
Molecular Weight800.72 g/mol
Exact Mass799.21
IUPAC Name6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
SMILESCOCCOCCOCCOCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C37H42Cl2F3N3O7S/c1-48-16-17-49-18-19-50-20-21-51-22-23-52-35-25-34(43-31-12-14-45(15-13-31)53(46,47)37(40,41)42)32-24-28(6-11-33(32)44-35)36(26-2-7-29(38)8-3-26)27-4-9-30(39)10-5-27/h2-11,24-25,31,36H,12-23H2,1H3,(H,43,44)
InChIKeySIMAKTBXLAZEHL-UHFFFAOYSA-N
XLogP7.52
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.72
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methoxyethoxy)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-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine (CID 126630141) is 6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-(2-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine is COCCOCCOCCOCCOc1cc(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-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
The InChIKey is SIMAKTBXLAZEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42Cl2F3N3O7S/c1-48-16-17-49-18-19-50-20-21-51-22-23-52-35-25-34(43-31-12-14-45(15-13-31)53(46,47)37(40,41)42)32-24-28(6-11-33(32)44-35)36(26-2-7-29(38)8-3-26)27-4-9-30(39)10-5-27/h2-11,24-25,31,36H,12-23H2,1H3,(H,43,44).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine has a molecular weight of 800.72 g/mol, XLogP of 7.52, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine is sourced from PubChem (CID 126630141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).