3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylpropanamide

C24H30ClF3N2O6S — CID 68552841

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylpropanamide

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylpropanamide (PubChem CID 68552841) has the molecular formula C24H30ClF3N2O6S and a molecular weight of 567.03 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylpropanamide.

Molecular Properties

• Compound Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylpropanamide
• PubChem CID: 68552841
• Molecular Formula: C24H30ClF3N2O6S
• Molecular Weight: 567.03 g/mol
• Exact Mass: 566.15
• IUPAC Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylpropanamide
• SMILES: CCCCCS(=O)(=O)NC(=O)C(C)Cc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C24H30ClF3N2O6S/c1-4-5-6-11-37(32,33)30-22(31)16(2)12-17-7-8-19(35-10-9-34-3)14-21(17)36-23-20(25)13-18(15-29-23)24(26,27)28/h7-8,13-16H,4-6,9-12H2,1-3H3,(H,30,31)
• InChIKey: YEPKPEINPSQPGF-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.03
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylpropanamide?

The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylpropanamide (CID 68552841) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylpropanamide.

What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylpropanamide?

The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylpropanamide is CCCCCS(=O)(=O)NC(=O)C(C)Cc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylpropanamide?

The InChIKey is YEPKPEINPSQPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClF3N2O6S/c1-4-5-6-11-37(32,33)30-22(31)16(2)12-17-7-8-19(35-10-9-34-3)14-21(17)36-23-20(25)13-18(15-29-23)24(26,27)28/h7-8,13-16H,4-6,9-12H2,1-3H3,(H,30,31).

What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylpropanamide?

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylpropanamide has a molecular weight of 567.03 g/mol, XLogP of 5.39, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylpropanamide is sourced from PubChem (CID 68552841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).