5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile

C22H17F4N3O — CID 165143817

IUPAC5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(OC2CC(NCc3c(F)ccc4cnccc34)C2)ccc1C(F)(F)F
InChIInChI=1S/C22H17F4N3O/c23-21-4-1-13-11-28-6-5-18(13)19(21)12-29-15-8-17(9-15)30-16-2-3-20(22(24,25)26)14(7-16)10-27/h1-7,11,15,17,29H,8-9,12H2
InChIKeyBIZBSYNXIZOCJD-UHFFFAOYSA-N
MW415.39 g/mol
LogP4.96
Rot. Bonds5

About 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile

5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 165143817) has the molecular formula C22H17F4N3O and a molecular weight of 415.39 g/mol. Its IUPAC name is 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID165143817
Molecular FormulaC22H17F4N3O
Molecular Weight415.39 g/mol
Exact Mass415.13
IUPAC Name5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(OC2CC(NCc3c(F)ccc4cnccc34)C2)ccc1C(F)(F)F
InChIInChI=1S/C22H17F4N3O/c23-21-4-1-13-11-28-6-5-18(13)19(21)12-29-15-8-17(9-15)30-16-2-3-20(22(24,25)26)14(7-16)10-27/h1-7,11,15,17,29H,8-9,12H2
InChIKeyBIZBSYNXIZOCJD-UHFFFAOYSA-N
XLogP4.96
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile (CID 165143817) is 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile is N#Cc1cc(OC2CC(NCc3c(F)ccc4cnccc34)C2)ccc1C(F)(F)F.
What is the InChIKey of 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is BIZBSYNXIZOCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3O/c23-21-4-1-13-11-28-6-5-18(13)19(21)12-29-15-8-17(9-15)30-16-2-3-20(22(24,25)26)14(7-16)10-27/h1-7,11,15,17,29H,8-9,12H2.
What are the key properties of 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile?
5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 415.39 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 165143817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).