N-[3-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine

C31H31F3N4O — CID 10392287

IUPACN-[3-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
SMILESCc1cc(Nc2cc(OCCN3CC4CC3CN4Cc3ccccc3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C31H31F3N4O/c1-21-13-30(28-9-5-6-10-29(28)35-21)36-24-14-23(31(32,33)34)15-27(16-24)39-12-11-37-19-26-17-25(37)20-38(26)18-22-7-3-2-4-8-22/h2-10,13-16,25-26H,11-12,17-20H2,1H3,(H,35,36)
InChIKeyJPLUKVLQGXYBFA-UHFFFAOYSA-N
MW532.61 g/mol
LogP6.64
Rot. Bonds8

About N-[3-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine

N-[3-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (PubChem CID 10392287) has the molecular formula C31H31F3N4O and a molecular weight of 532.61 g/mol. Its IUPAC name is N-[3-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
PubChem CID10392287
Molecular FormulaC31H31F3N4O
Molecular Weight532.61 g/mol
Exact Mass532.24
IUPAC NameN-[3-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
SMILESCc1cc(Nc2cc(OCCN3CC4CC3CN4Cc3ccccc3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C31H31F3N4O/c1-21-13-30(28-9-5-6-10-29(28)35-21)36-24-14-23(31(32,33)34)15-27(16-24)39-12-11-37-19-26-17-25(37)20-38(26)18-22-7-3-2-4-8-22/h2-10,13-16,25-26H,11-12,17-20H2,1H3,(H,35,36)
InChIKeyJPLUKVLQGXYBFA-UHFFFAOYSA-N
XLogP6.64
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The IUPAC name of N-[3-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (CID 10392287) is N-[3-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine.
What is the SMILES notation for N-[3-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The canonical SMILES for N-[3-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is Cc1cc(Nc2cc(OCCN3CC4CC3CN4Cc3ccccc3)cc(C(F)(F)F)c2)c2ccccc2n1.
What is the InChIKey of N-[3-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The InChIKey is JPLUKVLQGXYBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O/c1-21-13-30(28-9-5-6-10-29(28)35-21)36-24-14-23(31(32,33)34)15-27(16-24)39-12-11-37-19-26-17-25(37)20-38(26)18-22-7-3-2-4-8-22/h2-10,13-16,25-26H,11-12,17-20H2,1H3,(H,35,36).
What are the key properties of N-[3-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
N-[3-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine has a molecular weight of 532.61 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is sourced from PubChem (CID 10392287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).