ethyl 6-(4-fluorophenyl)-4-(4-methoxyphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate

C26H18F4N4O3 — CID 134157948

About ethyl 6-(4-fluorophenyl)-4-(4-methoxyphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate

ethyl 6-(4-fluorophenyl)-4-(4-methoxyphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate (PubChem CID 134157948) has the molecular formula C26H18F4N4O3 and a molecular weight of 510.45 g/mol. Its IUPAC name is ethyl 6-(4-fluorophenyl)-4-(4-methoxyphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(4-fluorophenyl)-4-(4-methoxyphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
• PubChem CID: 134157948
• Molecular Formula: C26H18F4N4O3
• Molecular Weight: 510.45 g/mol
• Exact Mass: 510.13
• IUPAC Name: ethyl 6-(4-fluorophenyl)-4-(4-methoxyphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
• SMILES: CCOC(=O)c1cc2c(nc1C(F)(F)F)nn1c(-c3ccc(F)cc3)cc(-c3ccc(OC)cc3)nc21
• InChI: InChI=1S/C26H18F4N4O3/c1-3-37-25(35)18-12-19-23(32-22(18)26(28,29)30)33-34-21(15-4-8-16(27)9-5-15)13-20(31-24(19)34)14-6-10-17(36-2)11-7-14/h4-13H,3H2,1-2H3
• InChIKey: FPMHUZYJEFQSQM-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 78.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-fluorophenyl)-4-(4-methoxyphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?

The IUPAC name of ethyl 6-(4-fluorophenyl)-4-(4-methoxyphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate (CID 134157948) is ethyl 6-(4-fluorophenyl)-4-(4-methoxyphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate.

What is the SMILES notation for ethyl 6-(4-fluorophenyl)-4-(4-methoxyphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?

The canonical SMILES for ethyl 6-(4-fluorophenyl)-4-(4-methoxyphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate is CCOC(=O)c1cc2c(nc1C(F)(F)F)nn1c(-c3ccc(F)cc3)cc(-c3ccc(OC)cc3)nc21.

What is the InChIKey of ethyl 6-(4-fluorophenyl)-4-(4-methoxyphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?

The InChIKey is FPMHUZYJEFQSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N4O3/c1-3-37-25(35)18-12-19-23(32-22(18)26(28,29)30)33-34-21(15-4-8-16(27)9-5-15)13-20(31-24(19)34)14-6-10-17(36-2)11-7-14/h4-13H,3H2,1-2H3.

What are the key properties of ethyl 6-(4-fluorophenyl)-4-(4-methoxyphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?

ethyl 6-(4-fluorophenyl)-4-(4-methoxyphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate has a molecular weight of 510.45 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(4-fluorophenyl)-4-(4-methoxyphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate is sourced from PubChem (CID 134157948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).