N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]isoquinolin-1-amine

C23H17F4N3O — CID 10113313

IUPACN-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]isoquinolin-1-amine
SMILESCOc1ccc(Cc2cnc(Nc3cc(F)cc(C(F)(F)F)c3)c3ccccc23)cn1
InChIInChI=1S/C23H17F4N3O/c1-31-21-7-6-14(12-28-21)8-15-13-29-22(20-5-3-2-4-19(15)20)30-18-10-16(23(25,26)27)9-17(24)11-18/h2-7,9-13H,8H2,1H3,(H,29,30)
InChIKeyFDNUXOQFXWYZTJ-UHFFFAOYSA-N
MW427.40 g/mol
LogP6.13
Rot. Bonds5

About N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]isoquinolin-1-amine

N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]isoquinolin-1-amine (PubChem CID 10113313) has the molecular formula C23H17F4N3O and a molecular weight of 427.40 g/mol. Its IUPAC name is N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]isoquinolin-1-amine
PubChem CID10113313
Molecular FormulaC23H17F4N3O
Molecular Weight427.40 g/mol
Exact Mass427.13
IUPAC NameN-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]isoquinolin-1-amine
SMILESCOc1ccc(Cc2cnc(Nc3cc(F)cc(C(F)(F)F)c3)c3ccccc23)cn1
InChIInChI=1S/C23H17F4N3O/c1-31-21-7-6-14(12-28-21)8-15-13-29-22(20-5-3-2-4-19(15)20)30-18-10-16(23(25,26)27)9-17(24)11-18/h2-7,9-13H,8H2,1H3,(H,29,30)
InChIKeyFDNUXOQFXWYZTJ-UHFFFAOYSA-N
XLogP6.13
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.40
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]isoquinolin-1-amine?
The IUPAC name of N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]isoquinolin-1-amine (CID 10113313) is N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]isoquinolin-1-amine.
What is the SMILES notation for N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]isoquinolin-1-amine?
The canonical SMILES for N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]isoquinolin-1-amine is COc1ccc(Cc2cnc(Nc3cc(F)cc(C(F)(F)F)c3)c3ccccc23)cn1.
What is the InChIKey of N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]isoquinolin-1-amine?
The InChIKey is FDNUXOQFXWYZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O/c1-31-21-7-6-14(12-28-21)8-15-13-29-22(20-5-3-2-4-19(15)20)30-18-10-16(23(25,26)27)9-17(24)11-18/h2-7,9-13H,8H2,1H3,(H,29,30).
What are the key properties of N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]isoquinolin-1-amine?
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]isoquinolin-1-amine has a molecular weight of 427.40 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]isoquinolin-1-amine is sourced from PubChem (CID 10113313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).