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

C23H23F4N3O — CID 165143840

IUPAC5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]-N,N-dimethylisoquinolin-6-amine
SMILESCN(C)c1ccc2cnccc2c1CNC1CC(Oc2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C23H23F4N3O/c1-30(2)22-6-3-14-12-28-8-7-18(14)19(22)13-29-15-9-17(10-15)31-16-4-5-21(24)20(11-16)23(25,26)27/h3-8,11-12,15,17,29H,9-10,13H2,1-2H3
InChIKeyBSTYOVMTTXGPAM-UHFFFAOYSA-N
MW433.45 g/mol
LogP5.16
Rot. Bonds6

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

5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]-N,N-dimethylisoquinolin-6-amine (PubChem CID 165143840) has the molecular formula C23H23F4N3O and a molecular weight of 433.45 g/mol. Its IUPAC name is 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]-N,N-dimethylisoquinolin-6-amine.

Molecular Properties

Compound Name5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]-N,N-dimethylisoquinolin-6-amine
PubChem CID165143840
Molecular FormulaC23H23F4N3O
Molecular Weight433.45 g/mol
Exact Mass433.18
IUPAC Name5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]-N,N-dimethylisoquinolin-6-amine
SMILESCN(C)c1ccc2cnccc2c1CNC1CC(Oc2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C23H23F4N3O/c1-30(2)22-6-3-14-12-28-8-7-18(14)19(22)13-29-15-9-17(10-15)31-16-4-5-21(24)20(11-16)23(25,26)27/h3-8,11-12,15,17,29H,9-10,13H2,1-2H3
InChIKeyBSTYOVMTTXGPAM-UHFFFAOYSA-N
XLogP5.16
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.45
LogP ≤ 55.16
H-Bond Donors ≤ 51
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]-N,N-dimethylisoquinolin-6-amine?
The IUPAC name of 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]-N,N-dimethylisoquinolin-6-amine (CID 165143840) is 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]-N,N-dimethylisoquinolin-6-amine.
What is the SMILES notation for 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]-N,N-dimethylisoquinolin-6-amine?
The canonical SMILES for 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]-N,N-dimethylisoquinolin-6-amine is CN(C)c1ccc2cnccc2c1CNC1CC(Oc2ccc(F)c(C(F)(F)F)c2)C1.
What is the InChIKey of 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]-N,N-dimethylisoquinolin-6-amine?
The InChIKey is BSTYOVMTTXGPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O/c1-30(2)22-6-3-14-12-28-8-7-18(14)19(22)13-29-15-9-17(10-15)31-16-4-5-21(24)20(11-16)23(25,26)27/h3-8,11-12,15,17,29H,9-10,13H2,1-2H3.
What are the key properties of 5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]-N,N-dimethylisoquinolin-6-amine?
5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]-N,N-dimethylisoquinolin-6-amine has a molecular weight of 433.45 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 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]-N,N-dimethylisoquinolin-6-amine is sourced from PubChem (CID 165143840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).