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

C20H19F3N4O2S — CID 122503395

IUPAC4-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
SMILESCCOc1ccc2c(c1)CCN(c1ncn(Cc3ccc(C(F)(F)F)s3)c(=O)n1)C2
InChIInChI=1S/C20H19F3N4O2S/c1-2-29-15-4-3-14-10-26(8-7-13(14)9-15)18-24-12-27(19(28)25-18)11-16-5-6-17(30-16)20(21,22)23/h3-6,9,12H,2,7-8,10-11H2,1H3
InChIKeyBSRZZRXCYMXOTJ-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.73
Rot. Bonds5

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

4-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one (PubChem CID 122503395) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is 4-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
PubChem CID122503395
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Name4-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
SMILESCCOc1ccc2c(c1)CCN(c1ncn(Cc3ccc(C(F)(F)F)s3)c(=O)n1)C2
InChIInChI=1S/C20H19F3N4O2S/c1-2-29-15-4-3-14-10-26(8-7-13(14)9-15)18-24-12-27(19(28)25-18)11-16-5-6-17(30-16)20(21,22)23/h3-6,9,12H,2,7-8,10-11H2,1H3
InChIKeyBSRZZRXCYMXOTJ-UHFFFAOYSA-N
XLogP3.73
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(6-ethoxy-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-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one (CID 122503395) is 4-(6-ethoxy-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-(6-ethoxy-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-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one is CCOc1ccc2c(c1)CCN(c1ncn(Cc3ccc(C(F)(F)F)s3)c(=O)n1)C2.
What is the InChIKey of 4-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one?
The InChIKey is BSRZZRXCYMXOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-2-29-15-4-3-14-10-26(8-7-13(14)9-15)18-24-12-27(19(28)25-18)11-16-5-6-17(30-16)20(21,22)23/h3-6,9,12H,2,7-8,10-11H2,1H3.
What are the key properties of 4-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one?
4-(6-ethoxy-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 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethoxy-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 122503395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).