3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione

C21H20F3N3O3 — CID 86888173

IUPAC3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)CN(CN1C(=O)NC(c3ccccc3)(C(F)(F)F)C1=O)CC2
InChIInChI=1S/C21H20F3N3O3/c1-30-17-8-7-14-9-10-26(12-15(14)11-17)13-27-18(28)20(21(22,23)24,25-19(27)29)16-5-3-2-4-6-16/h2-8,11H,9-10,12-13H2,1H3,(H,25,29)
InChIKeyLJKCAUXLGBMLME-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.02
Rot. Bonds4

About 3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione

3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione (PubChem CID 86888173) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione
PubChem CID86888173
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)CN(CN1C(=O)NC(c3ccccc3)(C(F)(F)F)C1=O)CC2
InChIInChI=1S/C21H20F3N3O3/c1-30-17-8-7-14-9-10-26(12-15(14)11-17)13-27-18(28)20(21(22,23)24,25-19(27)29)16-5-3-2-4-6-16/h2-8,11H,9-10,12-13H2,1H3,(H,25,29)
InChIKeyLJKCAUXLGBMLME-UHFFFAOYSA-N
XLogP3.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione (CID 86888173) is 3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione is COc1ccc2c(c1)CN(CN1C(=O)NC(c3ccccc3)(C(F)(F)F)C1=O)CC2.
What is the InChIKey of 3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione?
The InChIKey is LJKCAUXLGBMLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-30-17-8-7-14-9-10-26(12-15(14)11-17)13-27-18(28)20(21(22,23)24,25-19(27)29)16-5-3-2-4-6-16/h2-8,11H,9-10,12-13H2,1H3,(H,25,29).
What are the key properties of 3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione?
3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione has a molecular weight of 419.40 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 86888173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).