4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutylcarbamic acid

C33H33Cl2F3N4O5S — CID 118324064

IUPAC4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutylcarbamic acid
SMILESO=C(O)NCCCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIInChI=1S/C33H33Cl2F3N4O5S/c34-24-7-3-21(4-8-24)30(22-5-9-25(35)10-6-22)23-19-27-28(41-26-12-16-42(17-13-26)48(45,46)33(36,37)38)11-15-39-31(27)29(20-23)47-18-2-1-14-40-32(43)44/h3-11,15,19-20,26,30,40H,1-2,12-14,16-18H2,(H,39,41)(H,43,44)
InChIKeySUUSZNQQDKXUGZ-UHFFFAOYSA-N
MW725.62 g/mol
LogP7.87
Rot. Bonds12

About 4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutylcarbamic acid

4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutylcarbamic acid (PubChem CID 118324064) has the molecular formula C33H33Cl2F3N4O5S and a molecular weight of 725.62 g/mol. Its IUPAC name is 4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutylcarbamic acid.

Molecular Properties

Compound Name4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutylcarbamic acid
PubChem CID118324064
Molecular FormulaC33H33Cl2F3N4O5S
Molecular Weight725.62 g/mol
Exact Mass724.15
IUPAC Name4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutylcarbamic acid
SMILESO=C(O)NCCCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIInChI=1S/C33H33Cl2F3N4O5S/c34-24-7-3-21(4-8-24)30(22-5-9-25(35)10-6-22)23-19-27-28(41-26-12-16-42(17-13-26)48(45,46)33(36,37)38)11-15-39-31(27)29(20-23)47-18-2-1-14-40-32(43)44/h3-11,15,19-20,26,30,40H,1-2,12-14,16-18H2,(H,39,41)(H,43,44)
InChIKeySUUSZNQQDKXUGZ-UHFFFAOYSA-N
XLogP7.87
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.62
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutylcarbamic acid?
The IUPAC name of 4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutylcarbamic acid (CID 118324064) is 4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutylcarbamic acid.
What is the SMILES notation for 4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutylcarbamic acid?
The canonical SMILES for 4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutylcarbamic acid is O=C(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 4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutylcarbamic acid?
The InChIKey is SUUSZNQQDKXUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2F3N4O5S/c34-24-7-3-21(4-8-24)30(22-5-9-25(35)10-6-22)23-19-27-28(41-26-12-16-42(17-13-26)48(45,46)33(36,37)38)11-15-39-31(27)29(20-23)47-18-2-1-14-40-32(43)44/h3-11,15,19-20,26,30,40H,1-2,12-14,16-18H2,(H,39,41)(H,43,44).
What are the key properties of 4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutylcarbamic acid?
4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutylcarbamic acid has a molecular weight of 725.62 g/mol, XLogP of 7.87, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutylcarbamic acid is sourced from PubChem (CID 118324064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).