N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride

C21H19ClF4N2O — CID 167678955

IUPACN-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride
SMILESCl.Fc1ccc2cnccc2c1CNC1CC(Oc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H18F4N2O.ClH/c22-20-5-4-13-11-26-7-6-18(13)19(20)12-27-15-9-17(10-15)28-16-3-1-2-14(8-16)21(23,24)25;/h1-8,11,15,17,27H,9-10,12H2;1H
InChIKeyCPUGZVVLJVRJRT-UHFFFAOYSA-N
MW426.84 g/mol
LogP5.51
Rot. Bonds5

About N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride

N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride (PubChem CID 167678955) has the molecular formula C21H19ClF4N2O and a molecular weight of 426.84 g/mol. Its IUPAC name is N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride
PubChem CID167678955
Molecular FormulaC21H19ClF4N2O
Molecular Weight426.84 g/mol
Exact Mass426.11
IUPAC NameN-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride
SMILESCl.Fc1ccc2cnccc2c1CNC1CC(Oc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H18F4N2O.ClH/c22-20-5-4-13-11-26-7-6-18(13)19(20)12-27-15-9-17(10-15)28-16-3-1-2-14(8-16)21(23,24)25;/h1-8,11,15,17,27H,9-10,12H2;1H
InChIKeyCPUGZVVLJVRJRT-UHFFFAOYSA-N
XLogP5.51
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.84
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride
CID 167647029
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
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
3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 165144039
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
[6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol
CID 167590264
1-cyclobutyloxy-3-(trifluoromethyl)benzene
CID 124519367

Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride?
The IUPAC name of N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride (CID 167678955) is N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride is Cl.Fc1ccc2cnccc2c1CNC1CC(Oc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride?
The InChIKey is CPUGZVVLJVRJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O.ClH/c22-20-5-4-13-11-26-7-6-18(13)19(20)12-27-15-9-17(10-15)28-16-3-1-2-14(8-16)21(23,24)25;/h1-8,11,15,17,27H,9-10,12H2;1H.
What are the key properties of N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride?
N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride has a molecular weight of 426.84 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 167678955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).