N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

C22H17BrF3N3O2S2 — CID 126316095

About N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 126316095) has the molecular formula C22H17BrF3N3O2S2 and a molecular weight of 556.43 g/mol. Its IUPAC name is N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• PubChem CID: 126316095
• Molecular Formula: C22H17BrF3N3O2S2
• Molecular Weight: 556.43 g/mol
• Exact Mass: 554.99
• IUPAC Name: N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• SMILES: CSc1ccc([C@H]2CC(=O)NC(SCC(=O)Nc3ccc(Br)cc3C(F)(F)F)=C2C#N)cc1
• InChI: InChI=1S/C22H17BrF3N3O2S2/c1-32-14-5-2-12(3-6-14)15-9-19(30)29-21(16(15)10-27)33-11-20(31)28-18-7-4-13(23)8-17(18)22(24,25)26/h2-8,15H,9,11H2,1H3,(H,28,31)(H,29,30)/t15-/m1/s1
• InChIKey: OGMSPDOXBODSHE-OAHLLOKOSA-N
• XLogP: 5.90
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.43
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 126316095) is N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is CSc1ccc([C@H]2CC(=O)NC(SCC(=O)Nc3ccc(Br)cc3C(F)(F)F)=C2C#N)cc1.

What is the InChIKey of N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?

The InChIKey is OGMSPDOXBODSHE-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H17BrF3N3O2S2/c1-32-14-5-2-12(3-6-14)15-9-19(30)29-21(16(15)10-27)33-11-20(31)28-18-7-4-13(23)8-17(18)22(24,25)26/h2-8,15H,9,11H2,1H3,(H,28,31)(H,29,30)/t15-/m1/s1.

What are the key properties of N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?

N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 556.43 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 126316095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).