tert-butyl N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]carbamate

C37H41Cl2F3N4O5S — CID 118324144

IUPACtert-butyl N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIInChI=1S/C37H41Cl2F3N4O5S/c1-36(2,3)51-35(47)44-17-4-5-21-50-32-23-26(33(24-6-10-27(38)11-7-24)25-8-12-28(39)13-9-25)22-30-31(14-18-43-34(30)32)45-29-15-19-46(20-16-29)52(48,49)37(40,41)42/h6-14,18,22-23,29,33H,4-5,15-17,19-21H2,1-3H3,(H,43,45)(H,44,47)
InChIKeyICAJWMGMNOJYPC-UHFFFAOYSA-N
MW781.72 g/mol
LogP9.13
Rot. Bonds12

About tert-butyl N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]carbamate

tert-butyl N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]carbamate (PubChem CID 118324144) has the molecular formula C37H41Cl2F3N4O5S and a molecular weight of 781.72 g/mol. Its IUPAC name is tert-butyl N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]carbamate
PubChem CID118324144
Molecular FormulaC37H41Cl2F3N4O5S
Molecular Weight781.72 g/mol
Exact Mass780.21
IUPAC Nametert-butyl N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIInChI=1S/C37H41Cl2F3N4O5S/c1-36(2,3)51-35(47)44-17-4-5-21-50-32-23-26(33(24-6-10-27(38)11-7-24)25-8-12-28(39)13-9-25)22-30-31(14-18-43-34(30)32)45-29-15-19-46(20-16-29)52(48,49)37(40,41)42/h6-14,18,22-23,29,33H,4-5,15-17,19-21H2,1-3H3,(H,43,45)(H,44,47)
InChIKeyICAJWMGMNOJYPC-UHFFFAOYSA-N
XLogP9.13
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.72
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 tert-butyl N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]carbamate (CID 118324144) is tert-butyl N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]carbamate is CC(C)(C)OC(=O)NCCCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12.
What is the InChIKey of tert-butyl N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]carbamate?
The InChIKey is ICAJWMGMNOJYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41Cl2F3N4O5S/c1-36(2,3)51-35(47)44-17-4-5-21-50-32-23-26(33(24-6-10-27(38)11-7-24)25-8-12-28(39)13-9-25)22-30-31(14-18-43-34(30)32)45-29-15-19-46(20-16-29)52(48,49)37(40,41)42/h6-14,18,22-23,29,33H,4-5,15-17,19-21H2,1-3H3,(H,43,45)(H,44,47).
What are the key properties of tert-butyl N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]carbamate?
tert-butyl N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]carbamate has a molecular weight of 781.72 g/mol, XLogP of 9.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]carbamate is sourced from PubChem (CID 118324144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).