ethyl 7-methyl-2-oxo-6-[4-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C23H17F3N4O4 — CID 2155900

IUPACethyl 7-methyl-2-oxo-6-[4-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F3N4O4/c1-3-34-22(33)16-12-15-18(27-17-6-4-5-11-30(17)21(15)32)29(2)19(16)28-20(31)13-7-9-14(10-8-13)23(24,25)26/h4-12H,3H2,1-2H3/b28-19-
InChIKeyQJRWWNMHCFYODL-USHMODERSA-N
MW470.41 g/mol
LogP3.12
Rot. Bonds3

About ethyl 7-methyl-2-oxo-6-[4-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 7-methyl-2-oxo-6-[4-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2155900) has the molecular formula C23H17F3N4O4 and a molecular weight of 470.41 g/mol. Its IUPAC name is ethyl 7-methyl-2-oxo-6-[4-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-2-oxo-6-[4-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID2155900
Molecular FormulaC23H17F3N4O4
Molecular Weight470.41 g/mol
Exact Mass470.12
IUPAC Nameethyl 7-methyl-2-oxo-6-[4-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F3N4O4/c1-3-34-22(33)16-12-15-18(27-17-6-4-5-11-30(17)21(15)32)29(2)19(16)28-20(31)13-7-9-14(10-8-13)23(24,25)26/h4-12H,3H2,1-2H3/b28-19-
InChIKeyQJRWWNMHCFYODL-USHMODERSA-N
XLogP3.12
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl 7-methyl-2-oxo-6-[4-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-2-oxo-6-[4-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of ethyl 7-methyl-2-oxo-6-[4-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2155900) is ethyl 7-methyl-2-oxo-6-[4-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 7-methyl-2-oxo-6-[4-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for ethyl 7-methyl-2-oxo-6-[4-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 7-methyl-2-oxo-6-[4-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is QJRWWNMHCFYODL-USHMODERSA-N. The full InChI is InChI=1S/C23H17F3N4O4/c1-3-34-22(33)16-12-15-18(27-17-6-4-5-11-30(17)21(15)32)29(2)19(16)28-20(31)13-7-9-14(10-8-13)23(24,25)26/h4-12H,3H2,1-2H3/b28-19-.
What are the key properties of ethyl 7-methyl-2-oxo-6-[4-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 7-methyl-2-oxo-6-[4-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 470.41 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-2-oxo-6-[4-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2155900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).