N-(dimethylsulfamoyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

C26H27F6N3O5S — CID 130421863

About N-(dimethylsulfamoyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

N-(dimethylsulfamoyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 130421863) has the molecular formula C26H27F6N3O5S and a molecular weight of 607.57 g/mol. Its IUPAC name is N-(dimethylsulfamoyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-(dimethylsulfamoyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
• PubChem CID: 130421863
• Molecular Formula: C26H27F6N3O5S
• Molecular Weight: 607.57 g/mol
• Exact Mass: 607.16
• IUPAC Name: N-(dimethylsulfamoyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
• SMILES: Cc1ccc(C2=C(C(=O)NS(=O)(=O)N(C)C)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
• InChI: InChI=1S/C26H27F6N3O5S/c1-16-5-7-17(8-6-16)20-15-24(26(30,31)32,33-22(36)21(20)23(37)34-41(38,39)35(2)3)18-9-11-19(12-10-18)40-14-4-13-25(27,28)29/h5-12H,4,13-15H2,1-3H3,(H,33,36)(H,34,37)
• InChIKey: LAZKJJYYJYPNGV-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.57
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(dimethylsulfamoyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

The IUPAC name of N-(dimethylsulfamoyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 130421863) is N-(dimethylsulfamoyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

What is the SMILES notation for N-(dimethylsulfamoyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

The canonical SMILES for N-(dimethylsulfamoyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is Cc1ccc(C2=C(C(=O)NS(=O)(=O)N(C)C)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1.

What is the InChIKey of N-(dimethylsulfamoyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

The InChIKey is LAZKJJYYJYPNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6N3O5S/c1-16-5-7-17(8-6-16)20-15-24(26(30,31)32,33-22(36)21(20)23(37)34-41(38,39)35(2)3)18-9-11-19(12-10-18)40-14-4-13-25(27,28)29/h5-12H,4,13-15H2,1-3H3,(H,33,36)(H,34,37).

What are the key properties of N-(dimethylsulfamoyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

N-(dimethylsulfamoyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 607.57 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(dimethylsulfamoyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 130421863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).