N-[3-[2-[(1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine

C31H31F3N4O — CID 59648453

IUPACN-[3-[2-[(1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
SMILESCc1cc(Nc2cc(OCCN3C[C@H]4C[C@@H]3CN4Cc3ccccc3)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)/t25-,26-/m1/s1
InChIKeyJPLUKVLQGXYBFA-CLJLJLNGSA-N
MW532.61 g/mol
LogP6.64
Rot. Bonds8

About N-[3-[2-[(1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine

N-[3-[2-[(1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (PubChem CID 59648453) has the molecular formula C31H31F3N4O and a molecular weight of 532.61 g/mol. Its IUPAC name is N-[3-[2-[(1R,4R)-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-[(1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
PubChem CID59648453
Molecular FormulaC31H31F3N4O
Molecular Weight532.61 g/mol
Exact Mass532.24
IUPAC NameN-[3-[2-[(1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
SMILESCc1cc(Nc2cc(OCCN3C[C@H]4C[C@@H]3CN4Cc3ccccc3)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)/t25-,26-/m1/s1
InChIKeyJPLUKVLQGXYBFA-CLJLJLNGSA-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

Analyze N-[3-[2-[(1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine with MolForge

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Related Compounds

N-[3-[2-[(1R,4R)-5-[(3,4-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 59644262
1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 69206516
N-benzyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 68866101
N-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 68866247
2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine
CID 59644155
N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 69206492
N-[3-[2-[4-(3,5-dimethylphenyl)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 71137961
N-[3-[3-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)amino]propoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 143796536
3-[3-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]propylamino]adamantane-1-carboxylic acid
CID 25265390
N-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]-2-propan-2-ylquinolin-4-amine
CID 59644304
N-[3-[(3R)-1-benzhydrylpyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 69206510
4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
CID 58958150

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1R,4R)-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-[(1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (CID 59648453) is N-[3-[2-[(1R,4R)-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-[(1R,4R)-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-[(1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is Cc1cc(Nc2cc(OCCN3C[C@H]4C[C@@H]3CN4Cc3ccccc3)cc(C(F)(F)F)c2)c2ccccc2n1.
What is the InChIKey of N-[3-[2-[(1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The InChIKey is JPLUKVLQGXYBFA-CLJLJLNGSA-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)/t25-,26-/m1/s1.
What are the key properties of N-[3-[2-[(1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
N-[3-[2-[(1R,4R)-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-[(1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is sourced from PubChem (CID 59648453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).