5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-1-amine

C21H19F4N3O — CID 165144078

IUPAC5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-1-amine
SMILESNc1nccc2c(CNC3CC(Oc4ccc(F)c(C(F)(F)F)c4)C3)cccc12
InChIInChI=1S/C21H19F4N3O/c22-19-5-4-14(10-18(19)21(23,24)25)29-15-8-13(9-15)28-11-12-2-1-3-17-16(12)6-7-27-20(17)26/h1-7,10,13,15,28H,8-9,11H2,(H2,26,27)
InChIKeyQWHJSXKKIQRONS-UHFFFAOYSA-N
MW405.40 g/mol
LogP4.67
Rot. Bonds5

About 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-1-amine

5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-1-amine (PubChem CID 165144078) has the molecular formula C21H19F4N3O and a molecular weight of 405.40 g/mol. Its IUPAC name is 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-1-amine
PubChem CID165144078
Molecular FormulaC21H19F4N3O
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Name5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-1-amine
SMILESNc1nccc2c(CNC3CC(Oc4ccc(F)c(C(F)(F)F)c4)C3)cccc12
InChIInChI=1S/C21H19F4N3O/c22-19-5-4-14(10-18(19)21(23,24)25)29-15-8-13(9-15)28-11-12-2-1-3-17-16(12)6-7-27-20(17)26/h1-7,10,13,15,28H,8-9,11H2,(H2,26,27)
InChIKeyQWHJSXKKIQRONS-UHFFFAOYSA-N
XLogP4.67
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-1-amine?
The IUPAC name of 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-1-amine (CID 165144078) is 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-1-amine.
What is the SMILES notation for 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-1-amine?
The canonical SMILES for 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-1-amine is Nc1nccc2c(CNC3CC(Oc4ccc(F)c(C(F)(F)F)c4)C3)cccc12.
What is the InChIKey of 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-1-amine?
The InChIKey is QWHJSXKKIQRONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O/c22-19-5-4-14(10-18(19)21(23,24)25)29-15-8-13(9-15)28-11-12-2-1-3-17-16(12)6-7-27-20(17)26/h1-7,10,13,15,28H,8-9,11H2,(H2,26,27).
What are the key properties of 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-1-amine?
5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-1-amine has a molecular weight of 405.40 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-1-amine is sourced from PubChem (CID 165144078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).