4-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one

C20H19F3N4O2S — CID 122468719

IUPAC4-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
SMILESCOc1cc2c(cc1C)CCN(c1ncn(Cc3ccc(C(F)(F)F)s3)c(=O)n1)C2
InChIInChI=1S/C20H19F3N4O2S/c1-12-7-13-5-6-26(9-14(13)8-16(12)29-2)18-24-11-27(19(28)25-18)10-15-3-4-17(30-15)20(21,22)23/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeyDLWVFLUWQVJYPQ-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.65
Rot. Bonds4

About 4-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one

4-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one (PubChem CID 122468719) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is 4-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
PubChem CID122468719
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Name4-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
SMILESCOc1cc2c(cc1C)CCN(c1ncn(Cc3ccc(C(F)(F)F)s3)c(=O)n1)C2
InChIInChI=1S/C20H19F3N4O2S/c1-12-7-13-5-6-26(9-14(13)8-16(12)29-2)18-24-11-27(19(28)25-18)10-15-3-4-17(30-15)20(21,22)23/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeyDLWVFLUWQVJYPQ-UHFFFAOYSA-N
XLogP3.65
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one 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 4-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one?
The IUPAC name of 4-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one (CID 122468719) is 4-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one.
What is the SMILES notation for 4-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one?
The canonical SMILES for 4-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one is COc1cc2c(cc1C)CCN(c1ncn(Cc3ccc(C(F)(F)F)s3)c(=O)n1)C2.
What is the InChIKey of 4-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one?
The InChIKey is DLWVFLUWQVJYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-12-7-13-5-6-26(9-14(13)8-16(12)29-2)18-24-11-27(19(28)25-18)10-15-3-4-17(30-15)20(21,22)23/h3-4,7-8,11H,5-6,9-10H2,1-2H3.
What are the key properties of 4-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one?
4-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one has a molecular weight of 436.46 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one is sourced from PubChem (CID 122468719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).