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

C21H18F5N3O — CID 165144062

IUPAC6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-amine
SMILESNc1cc2c(CNC3CC(Oc4ccc(F)c(C(F)(F)F)c4)C3)c(F)ccc2cn1
InChIInChI=1S/C21H18F5N3O/c22-18-3-1-11-9-29-20(27)8-15(11)16(18)10-28-12-5-14(6-12)30-13-2-4-19(23)17(7-13)21(24,25)26/h1-4,7-9,12,14,28H,5-6,10H2,(H2,27,29)
InChIKeyIBFKDCJDJKQMTH-UHFFFAOYSA-N
MW423.39 g/mol
LogP4.81
Rot. Bonds5

About 6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-amine

6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-amine (PubChem CID 165144062) has the molecular formula C21H18F5N3O and a molecular weight of 423.39 g/mol. Its IUPAC name is 6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-amine
PubChem CID165144062
Molecular FormulaC21H18F5N3O
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC Name6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-amine
SMILESNc1cc2c(CNC3CC(Oc4ccc(F)c(C(F)(F)F)c4)C3)c(F)ccc2cn1
InChIInChI=1S/C21H18F5N3O/c22-18-3-1-11-9-29-20(27)8-15(11)16(18)10-28-12-5-14(6-12)30-13-2-4-19(23)17(7-13)21(24,25)26/h1-4,7-9,12,14,28H,5-6,10H2,(H2,27,29)
InChIKeyIBFKDCJDJKQMTH-UHFFFAOYSA-N
XLogP4.81
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-amine?
The IUPAC name of 6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-amine (CID 165144062) is 6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-amine.
What is the SMILES notation for 6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-amine?
The canonical SMILES for 6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-amine is Nc1cc2c(CNC3CC(Oc4ccc(F)c(C(F)(F)F)c4)C3)c(F)ccc2cn1.
What is the InChIKey of 6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-amine?
The InChIKey is IBFKDCJDJKQMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3O/c22-18-3-1-11-9-29-20(27)8-15(11)16(18)10-28-12-5-14(6-12)30-13-2-4-19(23)17(7-13)21(24,25)26/h1-4,7-9,12,14,28H,5-6,10H2,(H2,27,29).
What are the key properties of 6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-amine?
6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-amine has a molecular weight of 423.39 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-amine is sourced from PubChem (CID 165144062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).