2,2-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid

C26H28F3N3O3 — CID 121468640

About 2,2-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid

2,2-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid (PubChem CID 121468640) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is 2,2-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid.

Molecular Properties

• Compound Name: 2,2-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid
• PubChem CID: 121468640
• Molecular Formula: C26H28F3N3O3
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.21
• IUPAC Name: 2,2-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid
• SMILES: CC(C)(CCCC(=O)N1CCc2c(n(Cc3ccc(C(F)(F)F)cc3)c3ncccc23)C1)C(=O)O
• InChI: InChI=1S/C26H28F3N3O3/c1-25(2,24(34)35)12-3-6-22(33)31-14-11-19-20-5-4-13-30-23(20)32(21(19)16-31)15-17-7-9-18(10-8-17)26(27,28)29/h4-5,7-10,13H,3,6,11-12,14-16H2,1-2H3,(H,34,35)
• InChIKey: WUTSIMATQCPLRK-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid?

The IUPAC name of 2,2-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid (CID 121468640) is 2,2-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid.

What is the SMILES notation for 2,2-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid?

The canonical SMILES for 2,2-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid is CC(C)(CCCC(=O)N1CCc2c(n(Cc3ccc(C(F)(F)F)cc3)c3ncccc23)C1)C(=O)O.

What is the InChIKey of 2,2-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid?

The InChIKey is WUTSIMATQCPLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-25(2,24(34)35)12-3-6-22(33)31-14-11-19-20-5-4-13-30-23(20)32(21(19)16-31)15-17-7-9-18(10-8-17)26(27,28)29/h4-5,7-10,13H,3,6,11-12,14-16H2,1-2H3,(H,34,35).

What are the key properties of 2,2-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid?

2,2-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid has a molecular weight of 487.52 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid is sourced from PubChem (CID 121468640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).