trans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine

C21H17F5N2S — CID 165144131

IUPACtrans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine
SMILESFc1ccc(S[C@@H]2CC[C@H]2NCc2c(F)ccc3cnccc23)cc1C(F)(F)F
InChIInChI=1S/C21H17F5N2S/c22-17-3-1-12-10-27-8-7-14(12)15(17)11-28-19-5-6-20(19)29-13-2-4-18(23)16(9-13)21(24,25)26/h1-4,7-10,19-20,28H,5-6,11H2/t19-,20-/m1/s1
InChIKeyQHQGFBMWVILPDW-WOJBJXKFSA-N
MW424.44 g/mol
LogP5.94
Rot. Bonds5

About trans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine

trans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine (PubChem CID 165144131) has the molecular formula C21H17F5N2S and a molecular weight of 424.44 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine
PubChem CID165144131
Molecular FormulaC21H17F5N2S
Molecular Weight424.44 g/mol
Exact Mass424.10
IUPAC Nametrans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine
SMILESFc1ccc(S[C@@H]2CC[C@H]2NCc2c(F)ccc3cnccc23)cc1C(F)(F)F
InChIInChI=1S/C21H17F5N2S/c22-17-3-1-12-10-27-8-7-14(12)15(17)11-28-19-5-6-20(19)29-13-2-4-18(23)16(9-13)21(24,25)26/h1-4,7-10,19-20,28H,5-6,11H2/t19-,20-/m1/s1
InChIKeyQHQGFBMWVILPDW-WOJBJXKFSA-N
XLogP5.94
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 55.94
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
trans-(1R,2R)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride
CID 170556710
N-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol
CID 165144108
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
5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile
CID 165143817
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
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
N-(isoquinolin-6-ylmethyl)-2-methylsulfanylcyclopentan-1-amine
CID 107166477
5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride
CID 167599482

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine?
The IUPAC name of trans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine (CID 165144131) is trans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine.
What is the SMILES notation for trans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine?
The canonical SMILES for trans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine is Fc1ccc(S[C@@H]2CC[C@H]2NCc2c(F)ccc3cnccc23)cc1C(F)(F)F.
What is the InChIKey of trans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine?
The InChIKey is QHQGFBMWVILPDW-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H17F5N2S/c22-17-3-1-12-10-27-8-7-14(12)15(17)11-28-19-5-6-20(19)29-13-2-4-18(23)16(9-13)21(24,25)26/h1-4,7-10,19-20,28H,5-6,11H2/t19-,20-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine?
trans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine has a molecular weight of 424.44 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine is sourced from PubChem (CID 165144131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).