4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide

C24H19ClF3N3O3S2 — CID 141327326

About 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide

4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide (PubChem CID 141327326) has the molecular formula C24H19ClF3N3O3S2 and a molecular weight of 554.02 g/mol. Its IUPAC name is 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide
• PubChem CID: 141327326
• Molecular Formula: C24H19ClF3N3O3S2
• Molecular Weight: 554.02 g/mol
• Exact Mass: 553.05
• IUPAC Name: 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide
• SMILES: COc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1SSCCO
• InChI: InChI=1S/C24H19ClF3N3O3S2/c1-31(19-5-3-4-6-20(19)34-2)23(33)16-10-15(18(25)11-21(16)36-35-8-7-32)17-13-30-22(24(26,27)28)9-14(17)12-29/h3-6,9-11,13,32H,7-8H2,1-2H3
• InChIKey: PWELWZOMBUVQAT-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 86.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.02
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide?

The IUPAC name of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide (CID 141327326) is 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide.

What is the SMILES notation for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide?

The canonical SMILES for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide is COc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1SSCCO.

What is the InChIKey of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide?

The InChIKey is PWELWZOMBUVQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O3S2/c1-31(19-5-3-4-6-20(19)34-2)23(33)16-10-15(18(25)11-21(16)36-35-8-7-32)17-13-30-22(24(26,27)28)9-14(17)12-29/h3-6,9-11,13,32H,7-8H2,1-2H3.

What are the key properties of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide?

4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide has a molecular weight of 554.02 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide is sourced from PubChem (CID 141327326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).