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

C25H21F3N4O4 — CID 2160903

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

ethyl 2-oxo-7-propyl-6-[2-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2160903) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is ethyl 2-oxo-7-propyl-6-[2-(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 Name: ethyl 2-oxo-7-propyl-6-[2-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2160903
• Molecular Formula: C25H21F3N4O4
• Molecular Weight: 498.46 g/mol
• Exact Mass: 498.15
• IUPAC Name: ethyl 2-oxo-7-propyl-6-[2-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• SMILES: CCCn1/c(=N/C(=O)c2ccccc2C(F)(F)F)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
• InChI: InChI=1S/C25H21F3N4O4/c1-3-12-32-20-16(23(34)31-13-8-7-11-19(31)29-20)14-17(24(35)36-4-2)21(32)30-22(33)15-9-5-6-10-18(15)25(26,27)28/h5-11,13-14H,3-4,12H2,1-2H3/b30-21+
• InChIKey: UCXCEFSNEQIOJI-MWAVMZGNSA-N
• XLogP: 4.00
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-7-propyl-6-[2-(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 2-oxo-7-propyl-6-[2-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2160903) is ethyl 2-oxo-7-propyl-6-[2-(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 2-oxo-7-propyl-6-[2-(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 2-oxo-7-propyl-6-[2-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCCn1/c(=N/C(=O)c2ccccc2C(F)(F)F)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21.

What is the InChIKey of ethyl 2-oxo-7-propyl-6-[2-(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 UCXCEFSNEQIOJI-MWAVMZGNSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c1-3-12-32-20-16(23(34)31-13-8-7-11-19(31)29-20)14-17(24(35)36-4-2)21(32)30-22(33)15-9-5-6-10-18(15)25(26,27)28/h5-11,13-14H,3-4,12H2,1-2H3/b30-21+.

What are the key properties of ethyl 2-oxo-7-propyl-6-[2-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

ethyl 2-oxo-7-propyl-6-[2-(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 498.46 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-oxo-7-propyl-6-[2-(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 2160903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).