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

C21H14Cl2F3N3O2S — CID 126330638

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

2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 126330638) has the molecular formula C21H14Cl2F3N3O2S and a molecular weight of 500.33 g/mol. Its IUPAC name is 2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 126330638
• Molecular Formula: C21H14Cl2F3N3O2S
• Molecular Weight: 500.33 g/mol
• Exact Mass: 499.01
• IUPAC Name: 2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
• SMILES: N#CC1=C(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)NC(=O)C[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C21H14Cl2F3N3O2S/c22-13-4-1-11(2-5-13)14-8-18(30)29-20(15(14)9-27)32-10-19(31)28-17-7-12(21(24,25)26)3-6-16(17)23/h1-7,14H,8,10H2,(H,28,31)(H,29,30)/t14-/m1/s1
• InChIKey: ULFXEBRQEFFGRM-CQSZACIVSA-N
• XLogP: 5.72
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.33
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (CID 126330638) is 2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is N#CC1=C(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)NC(=O)C[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is ULFXEBRQEFFGRM-CQSZACIVSA-N. The full InChI is InChI=1S/C21H14Cl2F3N3O2S/c22-13-4-1-11(2-5-13)14-8-18(30)29-20(15(14)9-27)32-10-19(31)28-17-7-12(21(24,25)26)3-6-16(17)23/h1-7,14H,8,10H2,(H,28,31)(H,29,30)/t14-/m1/s1.

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

2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 500.33 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126330638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).