[4-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C65H89Cl2F3N4O19S — CID 139267927

IUPAC[4-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCc1ccc(OCCOCCOCCOCCOc2cc(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)ccc3n2)cc1
InChIInChI=1S/C65H89Cl2F3N4O19S/c1-78-22-23-80-26-27-82-30-31-84-34-35-86-38-39-87-37-36-85-33-32-83-29-28-81-25-24-79-21-18-71-64(75)93-50-51-2-13-58(14-3-51)91-46-44-89-42-40-88-41-43-90-45-47-92-62-49-61(72-57-16-19-74(20-17-57)94(76,77)65(68,69)70)59-48-54(8-15-60(59)73-62)63(52-4-9-55(66)10-5-52)53-6-11-56(67)12-7-53/h2-15,48-49,57,63H,16-47,50H2,1H3,(H,71,75)(H,72,73)
InChIKeySDWGROCWUMNJCD-UHFFFAOYSA-N
MW1390.40 g/mol
LogP8.98
Rot. Bonds52

About [4-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

[4-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 139267927) has the molecular formula C65H89Cl2F3N4O19S and a molecular weight of 1390.40 g/mol. Its IUPAC name is [4-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[4-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID139267927
Molecular FormulaC65H89Cl2F3N4O19S
Molecular Weight1390.40 g/mol
Exact Mass1388.52
IUPAC Name[4-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCc1ccc(OCCOCCOCCOCCOc2cc(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)ccc3n2)cc1
InChIInChI=1S/C65H89Cl2F3N4O19S/c1-78-22-23-80-26-27-82-30-31-84-34-35-86-38-39-87-37-36-85-33-32-83-29-28-81-25-24-79-21-18-71-64(75)93-50-51-2-13-58(14-3-51)91-46-44-89-42-40-88-41-43-90-45-47-92-62-49-61(72-57-16-19-74(20-17-57)94(76,77)65(68,69)70)59-48-54(8-15-60(59)73-62)63(52-4-9-55(66)10-5-52)53-6-11-56(67)12-7-53/h2-15,48-49,57,63H,16-47,50H2,1H3,(H,71,75)(H,72,73)
InChIKeySDWGROCWUMNJCD-UHFFFAOYSA-N
XLogP8.98
TPSA239.08 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds52
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001390.40
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

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 [4-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of [4-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 139267927) is [4-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for [4-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for [4-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCc1ccc(OCCOCCOCCOCCOc2cc(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)ccc3n2)cc1.
What is the InChIKey of [4-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is SDWGROCWUMNJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H89Cl2F3N4O19S/c1-78-22-23-80-26-27-82-30-31-84-34-35-86-38-39-87-37-36-85-33-32-83-29-28-81-25-24-79-21-18-71-64(75)93-50-51-2-13-58(14-3-51)91-46-44-89-42-40-88-41-43-90-45-47-92-62-49-61(72-57-16-19-74(20-17-57)94(76,77)65(68,69)70)59-48-54(8-15-60(59)73-62)63(52-4-9-55(66)10-5-52)53-6-11-56(67)12-7-53/h2-15,48-49,57,63H,16-47,50H2,1H3,(H,71,75)(H,72,73).
What are the key properties of [4-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
[4-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1390.40 g/mol, XLogP of 8.98, 52 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 139267927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).