2-(2-aminophenyl)-3-oxo-3-[[6-(trifluoromethyl)-2-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methylamino]propane-1-sulfonic acid

C23H25F6N3O5S — CID 175280304

About 2-(2-aminophenyl)-3-oxo-3-[[6-(trifluoromethyl)-2-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methylamino]propane-1-sulfonic acid

2-(2-aminophenyl)-3-oxo-3-[[6-(trifluoromethyl)-2-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methylamino]propane-1-sulfonic acid (PubChem CID 175280304) has the molecular formula C23H25F6N3O5S and a molecular weight of 569.52 g/mol. Its IUPAC name is 2-(2-aminophenyl)-3-oxo-3-[[6-(trifluoromethyl)-2-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methylamino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-(2-aminophenyl)-3-oxo-3-[[6-(trifluoromethyl)-2-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methylamino]propane-1-sulfonic acid
• PubChem CID: 175280304
• Molecular Formula: C23H25F6N3O5S
• Molecular Weight: 569.52 g/mol
• Exact Mass: 569.14
• IUPAC Name: 2-(2-aminophenyl)-3-oxo-3-[[6-(trifluoromethyl)-2-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methylamino]propane-1-sulfonic acid
• SMILES: Nc1ccccc1C(CS(=O)(=O)O)C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C23H25F6N3O5S/c24-22(25,26)14-6-8-15(9-7-14)37-21-13(5-10-19(32-21)23(27,28)29)11-31-20(33)17(12-38(34,35)36)16-3-1-2-4-18(16)30/h1-5,10,14-15,17H,6-9,11-12,30H2,(H,31,33)(H,34,35,36)
• InChIKey: DMGDBODHVNUEGZ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 131.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.52
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-3-oxo-3-[[6-(trifluoromethyl)-2-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methylamino]propane-1-sulfonic acid?

The IUPAC name of 2-(2-aminophenyl)-3-oxo-3-[[6-(trifluoromethyl)-2-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methylamino]propane-1-sulfonic acid (CID 175280304) is 2-(2-aminophenyl)-3-oxo-3-[[6-(trifluoromethyl)-2-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methylamino]propane-1-sulfonic acid.

What is the SMILES notation for 2-(2-aminophenyl)-3-oxo-3-[[6-(trifluoromethyl)-2-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methylamino]propane-1-sulfonic acid?

The canonical SMILES for 2-(2-aminophenyl)-3-oxo-3-[[6-(trifluoromethyl)-2-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methylamino]propane-1-sulfonic acid is Nc1ccccc1C(CS(=O)(=O)O)C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCC(C(F)(F)F)CC1.

What is the InChIKey of 2-(2-aminophenyl)-3-oxo-3-[[6-(trifluoromethyl)-2-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methylamino]propane-1-sulfonic acid?

The InChIKey is DMGDBODHVNUEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6N3O5S/c24-22(25,26)14-6-8-15(9-7-14)37-21-13(5-10-19(32-21)23(27,28)29)11-31-20(33)17(12-38(34,35)36)16-3-1-2-4-18(16)30/h1-5,10,14-15,17H,6-9,11-12,30H2,(H,31,33)(H,34,35,36).

What are the key properties of 2-(2-aminophenyl)-3-oxo-3-[[6-(trifluoromethyl)-2-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methylamino]propane-1-sulfonic acid?

2-(2-aminophenyl)-3-oxo-3-[[6-(trifluoromethyl)-2-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methylamino]propane-1-sulfonic acid has a molecular weight of 569.52 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminophenyl)-3-oxo-3-[[6-(trifluoromethyl)-2-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methylamino]propane-1-sulfonic acid is sourced from PubChem (CID 175280304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).