1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C26H27F3N4O2 — CID 69206516

IUPAC1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2C[C@H]1CN2CCOc1cc(Nc2cc(C)nc3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N4O2/c1-16-9-25(23-5-3-4-6-24(23)30-16)31-19-10-18(26(27,28)29)11-22(12-19)35-8-7-32-14-21-13-20(32)15-33(21)17(2)34/h3-6,9-12,20-21H,7-8,13-15H2,1-2H3,(H,30,31)/t20?,21-/m0/s1
InChIKeyHCFQBUNJZPZNAE-LBAQZLPGSA-N
MW484.52 g/mol
LogP4.99
Rot. Bonds6

About 1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 69206516) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID69206516
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC Name1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2C[C@H]1CN2CCOc1cc(Nc2cc(C)nc3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N4O2/c1-16-9-25(23-5-3-4-6-24(23)30-16)31-19-10-18(26(27,28)29)11-22(12-19)35-8-7-32-14-21-13-20(32)15-33(21)17(2)34/h3-6,9-12,20-21H,7-8,13-15H2,1-2H3,(H,30,31)/t20?,21-/m0/s1
InChIKeyHCFQBUNJZPZNAE-LBAQZLPGSA-N
XLogP4.99
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone with MolForge

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Related Compounds

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
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-[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
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
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
3-[3-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]propylamino]adamantane-1-carboxylic acid
CID 25265390
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
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-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
CID 59644216

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 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) is 1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1CC2C[C@H]1CN2CCOc1cc(Nc2cc(C)nc3ccccc23)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is HCFQBUNJZPZNAE-LBAQZLPGSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-16-9-25(23-5-3-4-6-24(23)30-16)31-19-10-18(26(27,28)29)11-22(12-19)35-8-7-32-14-21-13-20(32)15-33(21)17(2)34/h3-6,9-12,20-21H,7-8,13-15H2,1-2H3,(H,30,31)/t20?,21-/m0/s1.
What are the key properties of 1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 484.52 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 69206516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).