4-[5-(2-methoxyethyl)-4-oxo-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-yl]benzonitrile

C24H19F3N6O2 — CID 121380490

IUPAC4-[5-(2-methoxyethyl)-4-oxo-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-yl]benzonitrile
SMILESCOCCN1CC2=C(C1=O)C(c1ccc(C#N)cc1)n1ncnc1N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N6O2/c1-35-10-9-31-13-19-20(22(31)34)21(16-7-5-15(12-28)6-8-16)33-23(29-14-30-33)32(19)18-4-2-3-17(11-18)24(25,26)27/h2-8,11,14,21H,9-10,13H2,1H3
InChIKeyUMMGIGYKDYKUDA-UHFFFAOYSA-N
MW480.45 g/mol
LogP3.65
Rot. Bonds5

About 4-[5-(2-methoxyethyl)-4-oxo-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-yl]benzonitrile

4-[5-(2-methoxyethyl)-4-oxo-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-yl]benzonitrile (PubChem CID 121380490) has the molecular formula C24H19F3N6O2 and a molecular weight of 480.45 g/mol. Its IUPAC name is 4-[5-(2-methoxyethyl)-4-oxo-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(2-methoxyethyl)-4-oxo-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-yl]benzonitrile
PubChem CID121380490
Molecular FormulaC24H19F3N6O2
Molecular Weight480.45 g/mol
Exact Mass480.15
IUPAC Name4-[5-(2-methoxyethyl)-4-oxo-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-yl]benzonitrile
SMILESCOCCN1CC2=C(C1=O)C(c1ccc(C#N)cc1)n1ncnc1N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N6O2/c1-35-10-9-31-13-19-20(22(31)34)21(16-7-5-15(12-28)6-8-16)33-23(29-14-30-33)32(19)18-4-2-3-17(11-18)24(25,26)27/h2-8,11,14,21H,9-10,13H2,1H3
InChIKeyUMMGIGYKDYKUDA-UHFFFAOYSA-N
XLogP3.65
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-(2-methoxyethyl)-4-oxo-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-yl]benzonitrile with MolForge

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Related Compounds

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
4-[(4R)-6-[6-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]hexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
CID 24831451
2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6-[2-(trimethylazaniumyl)ethyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium
CID 25174738
2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium
CID 143749728
bis(carboxymethyl)-bis[3-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium
CID 42603281
bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;butanedioic acid
CID 24831296
4-[(4R)-6-[3-[2-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-1,3-dihydroisoindol-2-ium-2-yl]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
CID 42607166
bis[2-[[2-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]acetyl]amino]ethyl]-dimethylazanium;hydroiodide
CID 24830503
bis[3-[(4R)-4-(4-cyanophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate
CID 158921542
4-[(4R)-6-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
CID 42605761
2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 146676398
4-[(4R)-6-[3-[2-[(4R)-4-(4-cyanophenyl)-1-[3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
CID 163814050

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methoxyethyl)-4-oxo-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-yl]benzonitrile?
The IUPAC name of 4-[5-(2-methoxyethyl)-4-oxo-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-yl]benzonitrile (CID 121380490) is 4-[5-(2-methoxyethyl)-4-oxo-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-(2-methoxyethyl)-4-oxo-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-yl]benzonitrile?
The canonical SMILES for 4-[5-(2-methoxyethyl)-4-oxo-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-yl]benzonitrile is COCCN1CC2=C(C1=O)C(c1ccc(C#N)cc1)n1ncnc1N2c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[5-(2-methoxyethyl)-4-oxo-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-yl]benzonitrile?
The InChIKey is UMMGIGYKDYKUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2/c1-35-10-9-31-13-19-20(22(31)34)21(16-7-5-15(12-28)6-8-16)33-23(29-14-30-33)32(19)18-4-2-3-17(11-18)24(25,26)27/h2-8,11,14,21H,9-10,13H2,1H3.
What are the key properties of 4-[5-(2-methoxyethyl)-4-oxo-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-yl]benzonitrile?
4-[5-(2-methoxyethyl)-4-oxo-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-yl]benzonitrile has a molecular weight of 480.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methoxyethyl)-4-oxo-8-[3-(trifluoromethyl)phenyl]-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-2-yl]benzonitrile is sourced from PubChem (CID 121380490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).