4-phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione

C21H12F3N3O2 — CID 177308184

IUPAC4-phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2c3ccc(C(F)(F)F)cc3c3ccccc3n12
InChIInChI=1S/C21H12F3N3O2/c22-21(23,24)13-10-11-18-16(12-13)15-8-4-5-9-17(15)26-19(28)25(20(29)27(18)26)14-6-2-1-3-7-14/h1-12H
InChIKeyLNMHIVBLCXYHMN-UHFFFAOYSA-N
MW395.34 g/mol
LogP3.88
Rot. Bonds1

About 4-phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione

4-phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione (PubChem CID 177308184) has the molecular formula C21H12F3N3O2 and a molecular weight of 395.34 g/mol. Its IUPAC name is 4-phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione.

Molecular Properties

Compound Name4-phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
PubChem CID177308184
Molecular FormulaC21H12F3N3O2
Molecular Weight395.34 g/mol
Exact Mass395.09
IUPAC Name4-phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2c3ccc(C(F)(F)F)cc3c3ccccc3n12
InChIInChI=1S/C21H12F3N3O2/c22-21(23,24)13-10-11-18-16(12-13)15-8-4-5-9-17(15)26-19(28)25(20(29)27(18)26)14-6-2-1-3-7-14/h1-12H
InChIKeyLNMHIVBLCXYHMN-UHFFFAOYSA-N
XLogP3.88
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione with MolForge

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Related Compounds

1-(2,6-difluorophenyl)-4-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one
CID 58502200
1-[2-Methyl-4-(trifluoromethyl)phenyl]-3-[2-methyl-6-(trifluoromethyl)phenyl]-5-[4-methyl-2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione
CID 129192338
9,16-Difluoro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione
CID 177308182
9-Fluoro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
CID 177308187
10-Fluoro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
CID 177308188
6H-Benz[5,10]anthra[1,9,8-cdef]benzo[h][1,2,4]triazolo[1,2-a]cinnoline-6,8(7H)-dione, 7-phenyl-
CID 631232
4-Phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione
CID 177308181
9,16-Dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione
CID 177308183
10-Tert-butyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
CID 177308185
10-Methyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
CID 177308190
9-Chloro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
CID 177308191
8,10-Dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione
CID 177308192

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione?
The IUPAC name of 4-phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione (CID 177308184) is 4-phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione.
What is the SMILES notation for 4-phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione?
The canonical SMILES for 4-phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione is O=c1n(-c2ccccc2)c(=O)n2c3ccc(C(F)(F)F)cc3c3ccccc3n12.
What is the InChIKey of 4-phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione?
The InChIKey is LNMHIVBLCXYHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3O2/c22-21(23,24)13-10-11-18-16(12-13)15-8-4-5-9-17(15)26-19(28)25(20(29)27(18)26)14-6-2-1-3-7-14/h1-12H.
What are the key properties of 4-phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione?
4-phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione has a molecular weight of 395.34 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione is sourced from PubChem (CID 177308184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).