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

C29H21F6N3O2 — CID 45112557

IUPAC5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol
SMILESOc1ccc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2ccc(O)c3ncccc23)c2cccnc12
InChIInChI=1S/C29H21F6N3O2/c30-28(31,32)20-11-17(12-21(13-20)29(33,34)35)14-38(15-18-5-7-24(39)26-22(18)3-1-9-36-26)16-19-6-8-25(40)27-23(19)4-2-10-37-27/h1-13,39-40H,14-16H2
InChIKeyNQZPXVDZVBQIMG-UHFFFAOYSA-N
MW557.49 g/mol
LogP7.43
Rot. Bonds6

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

5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol (PubChem CID 45112557) has the molecular formula C29H21F6N3O2 and a molecular weight of 557.49 g/mol. Its IUPAC name is 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol.

Molecular Properties

Compound Name5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol
PubChem CID45112557
Molecular FormulaC29H21F6N3O2
Molecular Weight557.49 g/mol
Exact Mass557.15
IUPAC Name5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol
SMILESOc1ccc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2ccc(O)c3ncccc23)c2cccnc12
InChIInChI=1S/C29H21F6N3O2/c30-28(31,32)20-11-17(12-21(13-20)29(33,34)35)14-38(15-18-5-7-24(39)26-22(18)3-1-9-36-26)16-19-6-8-25(40)27-23(19)4-2-10-37-27/h1-13,39-40H,14-16H2
InChIKeyNQZPXVDZVBQIMG-UHFFFAOYSA-N
XLogP7.43
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol?
The IUPAC name of 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol (CID 45112557) is 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol.
What is the SMILES notation for 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol?
The canonical SMILES for 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol is Oc1ccc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2ccc(O)c3ncccc23)c2cccnc12.
What is the InChIKey of 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol?
The InChIKey is NQZPXVDZVBQIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F6N3O2/c30-28(31,32)20-11-17(12-21(13-20)29(33,34)35)14-38(15-18-5-7-24(39)26-22(18)3-1-9-36-26)16-19-6-8-25(40)27-23(19)4-2-10-37-27/h1-13,39-40H,14-16H2.
What are the key properties of 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol?
5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol has a molecular weight of 557.49 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(8-hydroxyquinolin-5-yl)methyl]amino]methyl]quinolin-8-ol is sourced from PubChem (CID 45112557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).