5-(2-methoxyethyl)-2-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-one

C23H21F3N6O2 — CID 91041780

IUPAC5-(2-methoxyethyl)-2-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-one
SMILESCOCCN1CC2=C(C1=O)C(c1ccc(C)cc1)n1nnnc1N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N6O2/c1-14-6-8-15(9-7-14)20-19-18(13-30(21(19)33)10-11-34-2)31(22-27-28-29-32(20)22)17-5-3-4-16(12-17)23(24,25)26/h3-9,12,20H,10-11,13H2,1-2H3
InChIKeyNCKCLQJTWXSVDI-UHFFFAOYSA-N
MW470.46 g/mol
LogP3.48
Rot. Bonds5

About 5-(2-methoxyethyl)-2-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-one

5-(2-methoxyethyl)-2-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-one (PubChem CID 91041780) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-2-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-one.

Molecular Properties

Compound Name5-(2-methoxyethyl)-2-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-one
PubChem CID91041780
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Name5-(2-methoxyethyl)-2-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-one
SMILESCOCCN1CC2=C(C1=O)C(c1ccc(C)cc1)n1nnnc1N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N6O2/c1-14-6-8-15(9-7-14)20-19-18(13-30(21(19)33)10-11-34-2)31(22-27-28-29-32(20)22)17-5-3-4-16(12-17)23(24,25)26/h3-9,12,20H,10-11,13H2,1-2H3
InChIKeyNCKCLQJTWXSVDI-UHFFFAOYSA-N
XLogP3.48
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(2-methoxyethyl)-2-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethyl)-2-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-one?
The IUPAC name of 5-(2-methoxyethyl)-2-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-one (CID 91041780) is 5-(2-methoxyethyl)-2-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-one.
What is the SMILES notation for 5-(2-methoxyethyl)-2-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-one?
The canonical SMILES for 5-(2-methoxyethyl)-2-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-one is COCCN1CC2=C(C1=O)C(c1ccc(C)cc1)n1nnnc1N2c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(2-methoxyethyl)-2-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-one?
The InChIKey is NCKCLQJTWXSVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-14-6-8-15(9-7-14)20-19-18(13-30(21(19)33)10-11-34-2)31(22-27-28-29-32(20)22)17-5-3-4-16(12-17)23(24,25)26/h3-9,12,20H,10-11,13H2,1-2H3.
What are the key properties of 5-(2-methoxyethyl)-2-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-one?
5-(2-methoxyethyl)-2-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-one has a molecular weight of 470.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethyl)-2-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-one is sourced from PubChem (CID 91041780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).