2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate;2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid

C25H31F3N2O7S2 — CID 174806025

About 2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate;2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid

2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate;2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid (PubChem CID 174806025) has the molecular formula C25H31F3N2O7S2 and a molecular weight of 592.66 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate;2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate;2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
• PubChem CID: 174806025
• Molecular Formula: C25H31F3N2O7S2
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.15
• IUPAC Name: 2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate;2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)(S)C(=O)NC(CS)C(=O)O.O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C18H18F3NO4.C7H13NO3S2/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23;1-7(2,13)6(11)8-4(3-12)5(9)10/h1-7,12,22-23H,8-11H2;4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)
• InChIKey: QPCVZYZFXZQBBF-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 134.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate;2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate;2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid (CID 174806025) is 2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate;2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate;2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate;2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid is CC(C)(S)C(=O)NC(CS)C(=O)O.O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate;2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid?

The InChIKey is QPCVZYZFXZQBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4.C7H13NO3S2/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23;1-7(2,13)6(11)8-4(3-12)5(9)10/h1-7,12,22-23H,8-11H2;4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10).

What are the key properties of 2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate;2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid?

2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate;2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 592.66 g/mol, XLogP of 3.81, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate;2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 174806025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).