2-ethoxy-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid

C27H24F3N3O4S — CID 121468763

About 2-ethoxy-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid

2-ethoxy-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid (PubChem CID 121468763) has the molecular formula C27H24F3N3O4S and a molecular weight of 543.57 g/mol. Its IUPAC name is 2-ethoxy-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
• PubChem CID: 121468763
• Molecular Formula: C27H24F3N3O4S
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.14
• IUPAC Name: 2-ethoxy-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
• SMILES: CCOc1cc(CC(=O)N2CCc3c(n(Cc4ccc(C(F)(F)F)s4)c4ncccc34)C2)ccc1C(=O)O
• InChI: InChI=1S/C27H24F3N3O4S/c1-2-37-22-12-16(5-7-20(22)26(35)36)13-24(34)32-11-9-18-19-4-3-10-31-25(19)33(21(18)15-32)14-17-6-8-23(38-17)27(28,29)30/h3-8,10,12H,2,9,11,13-15H2,1H3,(H,35,36)
• InChIKey: SAPMCIPHVARGCX-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid?

The IUPAC name of 2-ethoxy-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid (CID 121468763) is 2-ethoxy-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid.

What is the SMILES notation for 2-ethoxy-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid?

The canonical SMILES for 2-ethoxy-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid is CCOc1cc(CC(=O)N2CCc3c(n(Cc4ccc(C(F)(F)F)s4)c4ncccc34)C2)ccc1C(=O)O.

What is the InChIKey of 2-ethoxy-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid?

The InChIKey is SAPMCIPHVARGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4S/c1-2-37-22-12-16(5-7-20(22)26(35)36)13-24(34)32-11-9-18-19-4-3-10-31-25(19)33(21(18)15-32)14-17-6-8-23(38-17)27(28,29)30/h3-8,10,12H,2,9,11,13-15H2,1H3,(H,35,36).

What are the key properties of 2-ethoxy-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid?

2-ethoxy-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid has a molecular weight of 543.57 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid is sourced from PubChem (CID 121468763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).