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

C25H24ClF3N2O6S — CID 68552961

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

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(4-methylphenyl)sulfonylpropanamide (PubChem CID 68552961) has the molecular formula C25H24ClF3N2O6S and a molecular weight of 572.99 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

• Compound Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(4-methylphenyl)sulfonylpropanamide
• PubChem CID: 68552961
• Molecular Formula: C25H24ClF3N2O6S
• Molecular Weight: 572.99 g/mol
• Exact Mass: 572.10
• IUPAC Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(4-methylphenyl)sulfonylpropanamide
• SMILES: COCCOc1ccc(CCC(=O)NS(=O)(=O)c2ccc(C)cc2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
• InChI: InChI=1S/C25H24ClF3N2O6S/c1-16-3-8-20(9-4-16)38(33,34)31-23(32)10-6-17-5-7-19(36-12-11-35-2)14-22(17)37-24-21(26)13-18(15-30-24)25(27,28)29/h3-5,7-9,13-15H,6,10-12H2,1-2H3,(H,31,32)
• InChIKey: RJHLFDBOHIAYAH-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.99
LogP ≤ 5	5.32
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]-N-(4-methylphenyl)sulfonylpropanamide?

The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(4-methylphenyl)sulfonylpropanamide (CID 68552961) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(4-methylphenyl)sulfonylpropanamide.

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

The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(4-methylphenyl)sulfonylpropanamide is COCCOc1ccc(CCC(=O)NS(=O)(=O)c2ccc(C)cc2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1.

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

The InChIKey is RJHLFDBOHIAYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N2O6S/c1-16-3-8-20(9-4-16)38(33,34)31-23(32)10-6-17-5-7-19(36-12-11-35-2)14-22(17)37-24-21(26)13-18(15-30-24)25(27,28)29/h3-5,7-9,13-15H,6,10-12H2,1-2H3,(H,31,32).

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

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 572.99 g/mol, XLogP of 5.32, 11 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]-N-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 68552961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).