N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride

C20H18ClF4N3O — CID 167647029

IUPACN-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride
SMILESCl.Fc1ccc2cnccc2c1CNC1CC(Oc2ccnc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H17F4N3O.ClH/c21-18-2-1-12-10-25-5-4-16(12)17(18)11-27-13-7-15(8-13)28-14-3-6-26-19(9-14)20(22,23)24;/h1-6,9-10,13,15,27H,7-8,11H2;1H
InChIKeyYTEYSVKYWWNLDL-UHFFFAOYSA-N
MW427.83 g/mol
LogP4.91
Rot. Bonds5

About N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride

N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride (PubChem CID 167647029) has the molecular formula C20H18ClF4N3O and a molecular weight of 427.83 g/mol. Its IUPAC name is N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride
PubChem CID167647029
Molecular FormulaC20H18ClF4N3O
Molecular Weight427.83 g/mol
Exact Mass427.11
IUPAC NameN-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride
SMILESCl.Fc1ccc2cnccc2c1CNC1CC(Oc2ccnc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H17F4N3O.ClH/c21-18-2-1-12-10-25-5-4-16(12)17(18)11-27-13-7-15(8-13)28-14-3-6-26-19(9-14)20(22,23)24;/h1-6,9-10,13,15,27H,7-8,11H2;1H
InChIKeyYTEYSVKYWWNLDL-UHFFFAOYSA-N
XLogP4.91
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.83
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride with MolForge

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Related Compounds

N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride
CID 167678955
3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 165144209
5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile
CID 165143817
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 165144194
3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 175786330
[6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol
CID 167590264
3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 165144039
5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride
CID 167599482
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)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride
CID 170556738
trans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine
CID 165144131
3-[4-(2,2-difluorocyclopropyl)phenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;1-[6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol;1-[6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]propane-1,3-diol;N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutan-1-amine;N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoro-λ4-sulfanyl)phenoxy]cyclobutan-1-amine;N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethoxy)phenoxy]cyclobutan-1-amine
CID 167542808

Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride?
The IUPAC name of N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride (CID 167647029) is N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride is Cl.Fc1ccc2cnccc2c1CNC1CC(Oc2ccnc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride?
The InChIKey is YTEYSVKYWWNLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O.ClH/c21-18-2-1-12-10-25-5-4-16(12)17(18)11-27-13-7-15(8-13)28-14-3-6-26-19(9-14)20(22,23)24;/h1-6,9-10,13,15,27H,7-8,11H2;1H.
What are the key properties of N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride?
N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride has a molecular weight of 427.83 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 167647029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).