4-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine

C24H20F3N3O — CID 20636396

IUPAC4-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
SMILESCOc1ccc(Cc2c(C)nc(Nc3cccc(C(F)(F)F)c3)c3ccccc23)cn1
InChIInChI=1S/C24H20F3N3O/c1-15-21(12-16-10-11-22(31-2)28-14-16)19-8-3-4-9-20(19)23(29-15)30-18-7-5-6-17(13-18)24(25,26)27/h3-11,13-14H,12H2,1-2H3,(H,29,30)
InChIKeyLDBHNWFWUAKNPH-UHFFFAOYSA-N
MW423.44 g/mol
LogP6.30
Rot. Bonds5

About 4-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine

4-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine (PubChem CID 20636396) has the molecular formula C24H20F3N3O and a molecular weight of 423.44 g/mol. Its IUPAC name is 4-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine.

Molecular Properties

Compound Name4-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
PubChem CID20636396
Molecular FormulaC24H20F3N3O
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name4-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
SMILESCOc1ccc(Cc2c(C)nc(Nc3cccc(C(F)(F)F)c3)c3ccccc23)cn1
InChIInChI=1S/C24H20F3N3O/c1-15-21(12-16-10-11-22(31-2)28-14-16)19-8-3-4-9-20(19)23(29-15)30-18-7-5-6-17(13-18)24(25,26)27/h3-11,13-14H,12H2,1-2H3,(H,29,30)
InChIKeyLDBHNWFWUAKNPH-UHFFFAOYSA-N
XLogP6.30
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The IUPAC name of 4-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine (CID 20636396) is 4-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine.
What is the SMILES notation for 4-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The canonical SMILES for 4-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine is COc1ccc(Cc2c(C)nc(Nc3cccc(C(F)(F)F)c3)c3ccccc23)cn1.
What is the InChIKey of 4-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The InChIKey is LDBHNWFWUAKNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O/c1-15-21(12-16-10-11-22(31-2)28-14-16)19-8-3-4-9-20(19)23(29-15)30-18-7-5-6-17(13-18)24(25,26)27/h3-11,13-14H,12H2,1-2H3,(H,29,30).
What are the key properties of 4-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
4-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine has a molecular weight of 423.44 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine is sourced from PubChem (CID 20636396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).