6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-8-ol

C28H24Cl2F3N3OS — CID 145265469

IUPAC6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-8-ol
SMILESOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(SC(F)(F)F)CC3)ccnc12
InChIInChI=1S/C28H24Cl2F3N3OS/c29-20-5-1-17(2-6-20)26(18-3-7-21(30)8-4-18)19-15-23-24(9-12-34-27(23)25(37)16-19)35-22-10-13-36(14-11-22)38-28(31,32)33/h1-9,12,15-16,22,26,37H,10-11,13-14H2,(H,34,35)
InChIKeyBEAKPSRWJIBDLI-UHFFFAOYSA-N
MW578.49 g/mol
LogP8.47
Rot. Bonds6

About 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-8-ol

6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-8-ol (PubChem CID 145265469) has the molecular formula C28H24Cl2F3N3OS and a molecular weight of 578.49 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-8-ol.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-8-ol
PubChem CID145265469
Molecular FormulaC28H24Cl2F3N3OS
Molecular Weight578.49 g/mol
Exact Mass577.10
IUPAC Name6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-8-ol
SMILESOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(SC(F)(F)F)CC3)ccnc12
InChIInChI=1S/C28H24Cl2F3N3OS/c29-20-5-1-17(2-6-20)26(18-3-7-21(30)8-4-18)19-15-23-24(9-12-34-27(23)25(37)16-19)35-22-10-13-36(14-11-22)38-28(31,32)33/h1-9,12,15-16,22,26,37H,10-11,13-14H2,(H,34,35)
InChIKeyBEAKPSRWJIBDLI-UHFFFAOYSA-N
XLogP8.47
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.49
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', '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]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-8-ol?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-8-ol (CID 145265469) is 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-8-ol.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-8-ol?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-8-ol is Oc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(SC(F)(F)F)CC3)ccnc12.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-8-ol?
The InChIKey is BEAKPSRWJIBDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2F3N3OS/c29-20-5-1-17(2-6-20)26(18-3-7-21(30)8-4-18)19-15-23-24(9-12-34-27(23)25(37)16-19)35-22-10-13-36(14-11-22)38-28(31,32)33/h1-9,12,15-16,22,26,37H,10-11,13-14H2,(H,34,35).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-8-ol?
6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-8-ol has a molecular weight of 578.49 g/mol, XLogP of 8.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-8-ol is sourced from PubChem (CID 145265469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).