2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C28H26F3N3O2S — CID 28868880

About 2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 28868880) has the molecular formula C28H26F3N3O2S and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 28868880
• Molecular Formula: C28H26F3N3O2S
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.17
• IUPAC Name: 2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: CC(C)c1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccccc3C(F)(F)F)NC3=C2C(=O)CCC3)cc1
• InChI: InChI=1S/C28H26F3N3O2S/c1-16(2)17-10-12-18(13-11-17)25-19(14-32)27(34-22-8-5-9-23(35)26(22)25)37-15-24(36)33-21-7-4-3-6-20(21)28(29,30)31/h3-4,6-7,10-13,16,25,34H,5,8-9,15H2,1-2H3,(H,33,36)/t25-/m1/s1
• InChIKey: RPHRESWXNNCONF-RUZDIDTESA-N
• XLogP: 6.63
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 28868880) is 2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is CC(C)c1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccccc3C(F)(F)F)NC3=C2C(=O)CCC3)cc1.

What is the InChIKey of 2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The InChIKey is RPHRESWXNNCONF-RUZDIDTESA-N. The full InChI is InChI=1S/C28H26F3N3O2S/c1-16(2)17-10-12-18(13-11-17)25-19(14-32)27(34-22-8-5-9-23(35)26(22)25)37-15-24(36)33-21-7-4-3-6-20(21)28(29,30)31/h3-4,6-7,10-13,16,25,34H,5,8-9,15H2,1-2H3,(H,33,36)/t25-/m1/s1.

What are the key properties of 2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?

2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 525.60 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 28868880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).