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

C26H20F6N4O4 — CID 2155908

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

ethyl 6-[3,5-bis(trifluoromethyl)benzoyl]imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2155908) has the molecular formula C26H20F6N4O4 and a molecular weight of 566.46 g/mol. Its IUPAC name is ethyl 6-[3,5-bis(trifluoromethyl)benzoyl]imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[3,5-bis(trifluoromethyl)benzoyl]imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2155908
• Molecular Formula: C26H20F6N4O4
• Molecular Weight: 566.46 g/mol
• Exact Mass: 566.14
• IUPAC Name: ethyl 6-[3,5-bis(trifluoromethyl)benzoyl]imino-2-oxo-7-propyl-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)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
• InChI: InChI=1S/C26H20F6N4O4/c1-3-8-36-20-17(23(38)35-9-6-5-7-19(35)33-20)13-18(24(39)40-4-2)21(36)34-22(37)14-10-15(25(27,28)29)12-16(11-14)26(30,31)32/h5-7,9-13H,3-4,8H2,1-2H3/b34-21+
• InChIKey: MCFLHMNDQOLWAC-KEIPNQJHSA-N
• XLogP: 5.01
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	5.01
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 6-[3,5-bis(trifluoromethyl)benzoyl]imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The IUPAC name of ethyl 6-[3,5-bis(trifluoromethyl)benzoyl]imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2155908) is ethyl 6-[3,5-bis(trifluoromethyl)benzoyl]imino-2-oxo-7-propyl-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 6-[3,5-bis(trifluoromethyl)benzoyl]imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The canonical SMILES for ethyl 6-[3,5-bis(trifluoromethyl)benzoyl]imino-2-oxo-7-propyl-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)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21.

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

The InChIKey is MCFLHMNDQOLWAC-KEIPNQJHSA-N. The full InChI is InChI=1S/C26H20F6N4O4/c1-3-8-36-20-17(23(38)35-9-6-5-7-19(35)33-20)13-18(24(39)40-4-2)21(36)34-22(37)14-10-15(25(27,28)29)12-16(11-14)26(30,31)32/h5-7,9-13H,3-4,8H2,1-2H3/b34-21+.

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

ethyl 6-[3,5-bis(trifluoromethyl)benzoyl]imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 566.46 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3,5-bis(trifluoromethyl)benzoyl]imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2155908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).