3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine

C22H20F4N2O — CID 175786330

IUPAC3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
SMILESFC[C@H](F)c1cc(OC2CC(NCc3c(F)ccc4cnccc34)C2)ccc1F
InChIInChI=1S/C22H20F4N2O/c23-10-22(26)18-9-15(2-4-20(18)24)29-16-7-14(8-16)28-12-19-17-5-6-27-11-13(17)1-3-21(19)25/h1-6,9,11,14,16,22,28H,7-8,10,12H2/t14?,16?,22-/m0/s1
InChIKeyYGJXFMSZRHQWML-AWBPIWROSA-N
MW404.41 g/mol
LogP5.19
Rot. Bonds7

About 3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine

3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine (PubChem CID 175786330) has the molecular formula C22H20F4N2O and a molecular weight of 404.41 g/mol. Its IUPAC name is 3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
PubChem CID175786330
Molecular FormulaC22H20F4N2O
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Name3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
SMILESFC[C@H](F)c1cc(OC2CC(NCc3c(F)ccc4cnccc34)C2)ccc1F
InChIInChI=1S/C22H20F4N2O/c23-10-22(26)18-9-15(2-4-20(18)24)29-16-7-14(8-16)28-12-19-17-5-6-27-11-13(17)1-3-21(19)25/h1-6,9,11,14,16,22,28H,7-8,10,12H2/t14?,16?,22-/m0/s1
InChIKeyYGJXFMSZRHQWML-AWBPIWROSA-N
XLogP5.19
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine with MolForge

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Related Compounds

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-[(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-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 165144209
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-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride
CID 170556738
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
trans-(1R,2R)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride
CID 170556710
(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
N-[(3,5-dimethylphenyl)methyl]-4-isoquinolin-6-yloxycyclohexan-1-amine
CID 59268586

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine (CID 175786330) is 3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine is FC[C@H](F)c1cc(OC2CC(NCc3c(F)ccc4cnccc34)C2)ccc1F.
What is the InChIKey of 3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
The InChIKey is YGJXFMSZRHQWML-AWBPIWROSA-N. The full InChI is InChI=1S/C22H20F4N2O/c23-10-22(26)18-9-15(2-4-20(18)24)29-16-7-14(8-16)28-12-19-17-5-6-27-11-13(17)1-3-21(19)25/h1-6,9,11,14,16,22,28H,7-8,10,12H2/t14?,16?,22-/m0/s1.
What are the key properties of 3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine has a molecular weight of 404.41 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 175786330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).