5-[[(8-hydroxyquinolin-5-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]quinolin-8-ol

C28H22F3N3O3 — CID 45112558

IUPAC5-[[(8-hydroxyquinolin-5-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]quinolin-8-ol
SMILESOc1ccc(CN(Cc2ccc(OC(F)(F)F)cc2)Cc2ccc(O)c3ncccc23)c2cccnc12
InChIInChI=1S/C28H22F3N3O3/c29-28(30,31)37-21-9-5-18(6-10-21)15-34(16-19-7-11-24(35)26-22(19)3-1-13-32-26)17-20-8-12-25(36)27-23(20)4-2-14-33-27/h1-14,35-36H,15-17H2
InChIKeyQVLDEPRMLWEBHN-UHFFFAOYSA-N
MW505.50 g/mol
LogP6.30
Rot. Bonds7

About 5-[[(8-hydroxyquinolin-5-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]quinolin-8-ol

5-[[(8-hydroxyquinolin-5-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]quinolin-8-ol (PubChem CID 45112558) has the molecular formula C28H22F3N3O3 and a molecular weight of 505.50 g/mol. Its IUPAC name is 5-[[(8-hydroxyquinolin-5-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]quinolin-8-ol.

Molecular Properties

Compound Name5-[[(8-hydroxyquinolin-5-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]quinolin-8-ol
PubChem CID45112558
Molecular FormulaC28H22F3N3O3
Molecular Weight505.50 g/mol
Exact Mass505.16
IUPAC Name5-[[(8-hydroxyquinolin-5-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]quinolin-8-ol
SMILESOc1ccc(CN(Cc2ccc(OC(F)(F)F)cc2)Cc2ccc(O)c3ncccc23)c2cccnc12
InChIInChI=1S/C28H22F3N3O3/c29-28(30,31)37-21-9-5-18(6-10-21)15-34(16-19-7-11-24(35)26-22(19)3-1-13-32-26)17-20-8-12-25(36)27-23(20)4-2-14-33-27/h1-14,35-36H,15-17H2
InChIKeyQVLDEPRMLWEBHN-UHFFFAOYSA-N
XLogP6.30
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(8-hydroxyquinolin-5-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]quinolin-8-ol?
The IUPAC name of 5-[[(8-hydroxyquinolin-5-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]quinolin-8-ol (CID 45112558) is 5-[[(8-hydroxyquinolin-5-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]quinolin-8-ol.
What is the SMILES notation for 5-[[(8-hydroxyquinolin-5-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]quinolin-8-ol?
The canonical SMILES for 5-[[(8-hydroxyquinolin-5-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]quinolin-8-ol is Oc1ccc(CN(Cc2ccc(OC(F)(F)F)cc2)Cc2ccc(O)c3ncccc23)c2cccnc12.
What is the InChIKey of 5-[[(8-hydroxyquinolin-5-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]quinolin-8-ol?
The InChIKey is QVLDEPRMLWEBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O3/c29-28(30,31)37-21-9-5-18(6-10-21)15-34(16-19-7-11-24(35)26-22(19)3-1-13-32-26)17-20-8-12-25(36)27-23(20)4-2-14-33-27/h1-14,35-36H,15-17H2.
What are the key properties of 5-[[(8-hydroxyquinolin-5-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]quinolin-8-ol?
5-[[(8-hydroxyquinolin-5-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]quinolin-8-ol has a molecular weight of 505.50 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(8-hydroxyquinolin-5-yl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]quinolin-8-ol is sourced from PubChem (CID 45112558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).