2-methyl-4-[2-oxo-2-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid

C28H24F3N3O3 — CID 121468578

About 2-methyl-4-[2-oxo-2-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid

2-methyl-4-[2-oxo-2-[8-[[3-(trifluoromethyl)phenyl]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 121468578) has the molecular formula C28H24F3N3O3 and a molecular weight of 507.51 g/mol. Its IUPAC name is 2-methyl-4-[2-oxo-2-[8-[[3-(trifluoromethyl)phenyl]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-methyl-4-[2-oxo-2-[8-[[3-(trifluoromethyl)phenyl]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: 121468578
• Molecular Formula: C28H24F3N3O3
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.18
• IUPAC Name: 2-methyl-4-[2-oxo-2-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
• SMILES: Cc1cc(CC(=O)N2CCc3c(n(Cc4cccc(C(F)(F)F)c4)c4ncccc34)C2)ccc1C(=O)O
• InChI: InChI=1S/C28H24F3N3O3/c1-17-12-18(7-8-21(17)27(36)37)14-25(35)33-11-9-22-23-6-3-10-32-26(23)34(24(22)16-33)15-19-4-2-5-20(13-19)28(29,30)31/h2-8,10,12-13H,9,11,14-16H2,1H3,(H,36,37)
• InChIKey: DDMOTGAHKOXCAC-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-oxo-2-[8-[[3-(trifluoromethyl)phenyl]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-methyl-4-[2-oxo-2-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid (CID 121468578) is 2-methyl-4-[2-oxo-2-[8-[[3-(trifluoromethyl)phenyl]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-methyl-4-[2-oxo-2-[8-[[3-(trifluoromethyl)phenyl]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-methyl-4-[2-oxo-2-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid is Cc1cc(CC(=O)N2CCc3c(n(Cc4cccc(C(F)(F)F)c4)c4ncccc34)C2)ccc1C(=O)O.

What is the InChIKey of 2-methyl-4-[2-oxo-2-[8-[[3-(trifluoromethyl)phenyl]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 DDMOTGAHKOXCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O3/c1-17-12-18(7-8-21(17)27(36)37)14-25(35)33-11-9-22-23-6-3-10-32-26(23)34(24(22)16-33)15-19-4-2-5-20(13-19)28(29,30)31/h2-8,10,12-13H,9,11,14-16H2,1H3,(H,36,37).

What are the key properties of 2-methyl-4-[2-oxo-2-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid?

2-methyl-4-[2-oxo-2-[8-[[3-(trifluoromethyl)phenyl]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 507.51 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[2-oxo-2-[8-[[3-(trifluoromethyl)phenyl]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 121468578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).