N-[3-[2-(4-benzylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine

C31H32F3N3O — CID 10256087

IUPACN-[3-[2-(4-benzylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
SMILESCc1cc(Nc2cc(OCCN3CCC(Cc4ccccc4)CC3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C31H32F3N3O/c1-22-17-30(28-9-5-6-10-29(28)35-22)36-26-19-25(31(32,33)34)20-27(21-26)38-16-15-37-13-11-24(12-14-37)18-23-7-3-2-4-8-23/h2-10,17,19-21,24H,11-16,18H2,1H3,(H,35,36)
InChIKeyVGJATCLOZPTUFH-UHFFFAOYSA-N
MW519.61 g/mol
LogP7.64
Rot. Bonds8

About N-[3-[2-(4-benzylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine

N-[3-[2-(4-benzylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (PubChem CID 10256087) has the molecular formula C31H32F3N3O and a molecular weight of 519.61 g/mol. Its IUPAC name is N-[3-[2-(4-benzylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[2-(4-benzylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
PubChem CID10256087
Molecular FormulaC31H32F3N3O
Molecular Weight519.61 g/mol
Exact Mass519.25
IUPAC NameN-[3-[2-(4-benzylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
SMILESCc1cc(Nc2cc(OCCN3CCC(Cc4ccccc4)CC3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C31H32F3N3O/c1-22-17-30(28-9-5-6-10-29(28)35-22)36-26-19-25(31(32,33)34)20-27(21-26)38-16-15-37-13-11-24(12-14-37)18-23-7-3-2-4-8-23/h2-10,17,19-21,24H,11-16,18H2,1H3,(H,35,36)
InChIKeyVGJATCLOZPTUFH-UHFFFAOYSA-N
XLogP7.64
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-benzylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The IUPAC name of N-[3-[2-(4-benzylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (CID 10256087) is N-[3-[2-(4-benzylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine.
What is the SMILES notation for N-[3-[2-(4-benzylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The canonical SMILES for N-[3-[2-(4-benzylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is Cc1cc(Nc2cc(OCCN3CCC(Cc4ccccc4)CC3)cc(C(F)(F)F)c2)c2ccccc2n1.
What is the InChIKey of N-[3-[2-(4-benzylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The InChIKey is VGJATCLOZPTUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O/c1-22-17-30(28-9-5-6-10-29(28)35-22)36-26-19-25(31(32,33)34)20-27(21-26)38-16-15-37-13-11-24(12-14-37)18-23-7-3-2-4-8-23/h2-10,17,19-21,24H,11-16,18H2,1H3,(H,35,36).
What are the key properties of N-[3-[2-(4-benzylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
N-[3-[2-(4-benzylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine has a molecular weight of 519.61 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-benzylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is sourced from PubChem (CID 10256087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).