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

C20H20F3N5O2S — CID 122503389

IUPAC4-(6-ethoxy-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)CCN(c1nc(C)n(Cc3cnc(C(F)(F)F)s3)c(=O)n1)C2
InChIInChI=1S/C20H20F3N5O2S/c1-3-30-15-5-4-14-10-27(7-6-13(14)8-15)18-25-12(2)28(19(29)26-18)11-16-9-24-17(31-16)20(21,22)23/h4-5,8-9H,3,6-7,10-11H2,1-2H3
InChIKeyMOKAPAYLRNMWAE-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.43
Rot. Bonds5

About 4-(6-ethoxy-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-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 122503389) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is 4-(6-ethoxy-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-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 CID122503389
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC Name4-(6-ethoxy-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)CCN(c1nc(C)n(Cc3cnc(C(F)(F)F)s3)c(=O)n1)C2
InChIInChI=1S/C20H20F3N5O2S/c1-3-30-15-5-4-14-10-27(7-6-13(14)8-15)18-25-12(2)28(19(29)26-18)11-16-9-24-17(31-16)20(21,22)23/h4-5,8-9H,3,6-7,10-11H2,1-2H3
InChIKeyMOKAPAYLRNMWAE-UHFFFAOYSA-N
XLogP3.43
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(6-ethoxy-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-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-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 122503389) is 4-(6-ethoxy-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-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-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)CCN(c1nc(C)n(Cc3cnc(C(F)(F)F)s3)c(=O)n1)C2.
What is the InChIKey of 4-(6-ethoxy-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 MOKAPAYLRNMWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-3-30-15-5-4-14-10-27(7-6-13(14)8-15)18-25-12(2)28(19(29)26-18)11-16-9-24-17(31-16)20(21,22)23/h4-5,8-9H,3,6-7,10-11H2,1-2H3.
What are the key properties of 4-(6-ethoxy-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-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 451.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethoxy-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 122503389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).