3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(2-methylsulfanylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C22H20F6N2O2S — CID 10368292

About 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(2-methylsulfanylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(2-methylsulfanylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 10368292) has the molecular formula C22H20F6N2O2S and a molecular weight of 490.47 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(2-methylsulfanylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(2-methylsulfanylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 10368292
• Molecular Formula: C22H20F6N2O2S
• Molecular Weight: 490.47 g/mol
• Exact Mass: 490.11
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(2-methylsulfanylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CSCCNC(=O)C1c2ccccc2C(=O)N(C)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H20F6N2O2S/c1-30-18(12-9-13(21(23,24)25)11-14(10-12)22(26,27)28)17(19(31)29-7-8-33-2)15-5-3-4-6-16(15)20(30)32/h3-6,9-11,17-18H,7-8H2,1-2H3,(H,29,31)
• InChIKey: SMENTBLLWRFLSK-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.47
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(2-methylsulfanylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(2-methylsulfanylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 10368292) is 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(2-methylsulfanylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(2-methylsulfanylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(2-methylsulfanylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CSCCNC(=O)C1c2ccccc2C(=O)N(C)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(2-methylsulfanylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is SMENTBLLWRFLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N2O2S/c1-30-18(12-9-13(21(23,24)25)11-14(10-12)22(26,27)28)17(19(31)29-7-8-33-2)15-5-3-4-6-16(15)20(30)32/h3-6,9-11,17-18H,7-8H2,1-2H3,(H,29,31).

What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(2-methylsulfanylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(2-methylsulfanylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 490.47 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(2-methylsulfanylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 10368292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).