4-(6-ethoxy-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,3,5-triazin-2-one

C20H20F3N5O3S — CID 122503398

IUPAC4-(6-ethoxy-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,3,5-triazin-2-one
SMILESCCOc1ccc2c(c1)C(O)CN(c1nc(C)n(Cc3cnc(C(F)(F)F)s3)c(=O)n1)C2
InChIInChI=1S/C20H20F3N5O3S/c1-3-31-13-5-4-12-8-27(10-16(29)15(12)6-13)18-25-11(2)28(19(30)26-18)9-14-7-24-17(32-14)20(21,22)23/h4-7,16,29H,3,8-10H2,1-2H3
InChIKeyCEUCVHVAWNEEEM-UHFFFAOYSA-N
MW467.47 g/mol
LogP2.92
Rot. Bonds5

About 4-(6-ethoxy-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,3,5-triazin-2-one

4-(6-ethoxy-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,3,5-triazin-2-one (PubChem CID 122503398) has the molecular formula C20H20F3N5O3S and a molecular weight of 467.47 g/mol. Its IUPAC name is 4-(6-ethoxy-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-(6-ethoxy-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,3,5-triazin-2-one
PubChem CID122503398
Molecular FormulaC20H20F3N5O3S
Molecular Weight467.47 g/mol
Exact Mass467.12
IUPAC Name4-(6-ethoxy-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,3,5-triazin-2-one
SMILESCCOc1ccc2c(c1)C(O)CN(c1nc(C)n(Cc3cnc(C(F)(F)F)s3)c(=O)n1)C2
InChIInChI=1S/C20H20F3N5O3S/c1-3-31-13-5-4-12-8-27(10-16(29)15(12)6-13)18-25-11(2)28(19(30)26-18)9-14-7-24-17(32-14)20(21,22)23/h4-7,16,29H,3,8-10H2,1-2H3
InChIKeyCEUCVHVAWNEEEM-UHFFFAOYSA-N
XLogP2.92
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(6-ethoxy-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,3,5-triazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-ethoxy-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,3,5-triazin-2-one?
The IUPAC name of 4-(6-ethoxy-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,3,5-triazin-2-one (CID 122503398) is 4-(6-ethoxy-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,3,5-triazin-2-one.
What is the SMILES notation for 4-(6-ethoxy-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,3,5-triazin-2-one?
The canonical SMILES for 4-(6-ethoxy-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,3,5-triazin-2-one is CCOc1ccc2c(c1)C(O)CN(c1nc(C)n(Cc3cnc(C(F)(F)F)s3)c(=O)n1)C2.
What is the InChIKey of 4-(6-ethoxy-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,3,5-triazin-2-one?
The InChIKey is CEUCVHVAWNEEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3S/c1-3-31-13-5-4-12-8-27(10-16(29)15(12)6-13)18-25-11(2)28(19(30)26-18)9-14-7-24-17(32-14)20(21,22)23/h4-7,16,29H,3,8-10H2,1-2H3.
What are the key properties of 4-(6-ethoxy-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,3,5-triazin-2-one?
4-(6-ethoxy-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,3,5-triazin-2-one has a molecular weight of 467.47 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethoxy-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,3,5-triazin-2-one is sourced from PubChem (CID 122503398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).