1-amino-3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinoline-6-carbonitrile

C24H18F3N3O — CID 16731086

IUPAC1-amino-3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinoline-6-carbonitrile
SMILESCOc1cccc(-c2cccc(C3(C(F)(F)F)Cc4cc(C#N)ccc4C(N)=N3)c2)c1
InChIInChI=1S/C24H18F3N3O/c1-31-20-7-3-5-17(12-20)16-4-2-6-19(11-16)23(24(25,26)27)13-18-10-15(14-28)8-9-21(18)22(29)30-23/h2-12H,13H2,1H3,(H2,29,30)
InChIKeyXIEVXGJPWJVLIC-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.95
Rot. Bonds3

About 1-amino-3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinoline-6-carbonitrile

1-amino-3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinoline-6-carbonitrile (PubChem CID 16731086) has the molecular formula C24H18F3N3O and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-amino-3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name1-amino-3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinoline-6-carbonitrile
PubChem CID16731086
Molecular FormulaC24H18F3N3O
Molecular Weight421.42 g/mol
Exact Mass421.14
IUPAC Name1-amino-3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinoline-6-carbonitrile
SMILESCOc1cccc(-c2cccc(C3(C(F)(F)F)Cc4cc(C#N)ccc4C(N)=N3)c2)c1
InChIInChI=1S/C24H18F3N3O/c1-31-20-7-3-5-17(12-20)16-4-2-6-19(11-16)23(24(25,26)27)13-18-10-15(14-28)8-9-21(18)22(29)30-23/h2-12H,13H2,1H3,(H2,29,30)
InChIKeyXIEVXGJPWJVLIC-UHFFFAOYSA-N
XLogP4.95
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-amino-3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinoline-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinoline-6-carbonitrile?
The IUPAC name of 1-amino-3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinoline-6-carbonitrile (CID 16731086) is 1-amino-3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 1-amino-3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinoline-6-carbonitrile?
The canonical SMILES for 1-amino-3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinoline-6-carbonitrile is COc1cccc(-c2cccc(C3(C(F)(F)F)Cc4cc(C#N)ccc4C(N)=N3)c2)c1.
What is the InChIKey of 1-amino-3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinoline-6-carbonitrile?
The InChIKey is XIEVXGJPWJVLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O/c1-31-20-7-3-5-17(12-20)16-4-2-6-19(11-16)23(24(25,26)27)13-18-10-15(14-28)8-9-21(18)22(29)30-23/h2-12H,13H2,1H3,(H2,29,30).
What are the key properties of 1-amino-3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinoline-6-carbonitrile?
1-amino-3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinoline-6-carbonitrile has a molecular weight of 421.42 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 16731086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).