3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine

C22H20F4N2O — CID 165144194

IUPAC3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine
SMILESCc1ccc2cnccc2c1CNC1CC(Oc2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C22H20F4N2O/c1-13-2-3-14-11-27-7-6-18(14)19(13)12-28-15-8-17(9-15)29-16-4-5-21(23)20(10-16)22(24,25)26/h2-7,10-11,15,17,28H,8-9,12H2,1H3
InChIKeyYHXPOXBHBFHYHV-UHFFFAOYSA-N
MW404.41 g/mol
LogP5.40
Rot. Bonds5

About 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine

3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine (PubChem CID 165144194) has the molecular formula C22H20F4N2O and a molecular weight of 404.41 g/mol. Its IUPAC name is 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine
PubChem CID165144194
Molecular FormulaC22H20F4N2O
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Name3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine
SMILESCc1ccc2cnccc2c1CNC1CC(Oc2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C22H20F4N2O/c1-13-2-3-14-11-27-7-6-18(14)19(13)12-28-15-8-17(9-15)29-16-4-5-21(23)20(10-16)22(24,25)26/h2-7,10-11,15,17,28H,8-9,12H2,1H3
InChIKeyYHXPOXBHBFHYHV-UHFFFAOYSA-N
XLogP5.40
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride
CID 170556738
5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile
CID 165143817
3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 165144209
N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride
CID 167678955
N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride
CID 167647029
5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride
CID 167599482
3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 175786330
N-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol
CID 165144108
3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 165144039
(1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol
CID 165143981
trans-(1R,2R)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride
CID 170556710
trans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine
CID 165144131

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine (CID 165144194) is 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine is Cc1ccc2cnccc2c1CNC1CC(Oc2ccc(F)c(C(F)(F)F)c2)C1.
What is the InChIKey of 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine?
The InChIKey is YHXPOXBHBFHYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O/c1-13-2-3-14-11-27-7-6-18(14)19(13)12-28-15-8-17(9-15)29-16-4-5-21(23)20(10-16)22(24,25)26/h2-7,10-11,15,17,28H,8-9,12H2,1H3.
What are the key properties of 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine?
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine has a molecular weight of 404.41 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 165144194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).