5-[[(8-hydroxyquinolin-5-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol

C28H22F3N3O2 — CID 45112556

IUPAC5-[[(8-hydroxyquinolin-5-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol
SMILESOc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc(O)c3ncccc23)c2cccnc12
InChIInChI=1S/C28H22F3N3O2/c29-28(30,31)21-5-1-4-18(14-21)15-34(16-19-8-10-24(35)26-22(19)6-2-12-32-26)17-20-9-11-25(36)27-23(20)7-3-13-33-27/h1-14,35-36H,15-17H2
InChIKeyMNSWKXBKBFUHHI-UHFFFAOYSA-N
MW489.50 g/mol
LogP6.42
Rot. Bonds6

About 5-[[(8-hydroxyquinolin-5-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol

5-[[(8-hydroxyquinolin-5-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol (PubChem CID 45112556) has the molecular formula C28H22F3N3O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 5-[[(8-hydroxyquinolin-5-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol.

Molecular Properties

Compound Name5-[[(8-hydroxyquinolin-5-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol
PubChem CID45112556
Molecular FormulaC28H22F3N3O2
Molecular Weight489.50 g/mol
Exact Mass489.17
IUPAC Name5-[[(8-hydroxyquinolin-5-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol
SMILESOc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc(O)c3ncccc23)c2cccnc12
InChIInChI=1S/C28H22F3N3O2/c29-28(30,31)21-5-1-4-18(14-21)15-34(16-19-8-10-24(35)26-22(19)6-2-12-32-26)17-20-9-11-25(36)27-23(20)7-3-13-33-27/h1-14,35-36H,15-17H2
InChIKeyMNSWKXBKBFUHHI-UHFFFAOYSA-N
XLogP6.42
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(8-hydroxyquinolin-5-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol?
The IUPAC name of 5-[[(8-hydroxyquinolin-5-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol (CID 45112556) is 5-[[(8-hydroxyquinolin-5-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol.
What is the SMILES notation for 5-[[(8-hydroxyquinolin-5-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol?
The canonical SMILES for 5-[[(8-hydroxyquinolin-5-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol is Oc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc(O)c3ncccc23)c2cccnc12.
What is the InChIKey of 5-[[(8-hydroxyquinolin-5-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol?
The InChIKey is MNSWKXBKBFUHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O2/c29-28(30,31)21-5-1-4-18(14-21)15-34(16-19-8-10-24(35)26-22(19)6-2-12-32-26)17-20-9-11-25(36)27-23(20)7-3-13-33-27/h1-14,35-36H,15-17H2.
What are the key properties of 5-[[(8-hydroxyquinolin-5-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol?
5-[[(8-hydroxyquinolin-5-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol has a molecular weight of 489.50 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(8-hydroxyquinolin-5-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol is sourced from PubChem (CID 45112556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).