7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine

C24H18BrF3N2O — CID 156785628

IUPAC7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine
SMILESCOc1ccc(CNc2ncc(-c3ccc(C(F)(F)F)cc3)c3ccc(Br)cc23)cc1
InChIInChI=1S/C24H18BrF3N2O/c1-31-19-9-2-15(3-10-19)13-29-23-21-12-18(25)8-11-20(21)22(14-30-23)16-4-6-17(7-5-16)24(26,27)28/h2-12,14H,13H2,1H3,(H,29,30)
InChIKeyVOAVEIGLLSVGMP-UHFFFAOYSA-N
MW487.32 g/mol
LogP7.30
Rot. Bonds5

About 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine

7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine (PubChem CID 156785628) has the molecular formula C24H18BrF3N2O and a molecular weight of 487.32 g/mol. Its IUPAC name is 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine.

Molecular Properties

Compound Name7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine
PubChem CID156785628
Molecular FormulaC24H18BrF3N2O
Molecular Weight487.32 g/mol
Exact Mass486.06
IUPAC Name7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine
SMILESCOc1ccc(CNc2ncc(-c3ccc(C(F)(F)F)cc3)c3ccc(Br)cc23)cc1
InChIInChI=1S/C24H18BrF3N2O/c1-31-19-9-2-15(3-10-19)13-29-23-21-12-18(25)8-11-20(21)22(14-30-23)16-4-6-17(7-5-16)24(26,27)28/h2-12,14H,13H2,1H3,(H,29,30)
InChIKeyVOAVEIGLLSVGMP-UHFFFAOYSA-N
XLogP7.30
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.32
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The IUPAC name of 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine (CID 156785628) is 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine.
What is the SMILES notation for 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The canonical SMILES for 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine is COc1ccc(CNc2ncc(-c3ccc(C(F)(F)F)cc3)c3ccc(Br)cc23)cc1.
What is the InChIKey of 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The InChIKey is VOAVEIGLLSVGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrF3N2O/c1-31-19-9-2-15(3-10-19)13-29-23-21-12-18(25)8-11-20(21)22(14-30-23)16-4-6-17(7-5-16)24(26,27)28/h2-12,14H,13H2,1H3,(H,29,30).
What are the key properties of 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine?
7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine has a molecular weight of 487.32 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine is sourced from PubChem (CID 156785628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).