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

C26H22F3N3O3S — CID 121468653

About 2-methyl-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-3-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-methyl-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-3-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 121468653) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is 2-methyl-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-3-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-methyl-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-3-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: 121468653
• Molecular Formula: C26H22F3N3O3S
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.13
• IUPAC Name: 2-methyl-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-3-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: Cc1cc(CC(=O)N2CCc3c(n(Cc4csc(C(F)(F)F)c4)c4ncccc34)C2)ccc1C(=O)O
• InChI: InChI=1S/C26H22F3N3O3S/c1-15-9-16(4-5-18(15)25(34)35)11-23(33)31-8-6-19-20-3-2-7-30-24(20)32(21(19)13-31)12-17-10-22(36-14-17)26(27,28)29/h2-5,7,9-10,14H,6,8,11-13H2,1H3,(H,34,35)
• InChIKey: CZZQAHCYCZOPKW-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-3-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-methyl-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-3-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 121468653) is 2-methyl-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-3-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-methyl-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-3-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-methyl-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-3-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 Cc1cc(CC(=O)N2CCc3c(n(Cc4csc(C(F)(F)F)c4)c4ncccc34)C2)ccc1C(=O)O.

What is the InChIKey of 2-methyl-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-3-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 CZZQAHCYCZOPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/c1-15-9-16(4-5-18(15)25(34)35)11-23(33)31-8-6-19-20-3-2-7-30-24(20)32(21(19)13-31)12-17-10-22(36-14-17)26(27,28)29/h2-5,7,9-10,14H,6,8,11-13H2,1H3,(H,34,35).

What are the key properties of 2-methyl-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-3-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-methyl-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-3-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 513.54 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-3-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 121468653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).