3-N-(2-hydroxyethyl)-3-N,2-dimethyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide

C26H26F3N3O6S — CID 68880505

About 3-N-(2-hydroxyethyl)-3-N,2-dimethyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide

3-N-(2-hydroxyethyl)-3-N,2-dimethyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide (PubChem CID 68880505) has the molecular formula C26H26F3N3O6S and a molecular weight of 565.57 g/mol. Its IUPAC name is 3-N-(2-hydroxyethyl)-3-N,2-dimethyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(2-hydroxyethyl)-3-N,2-dimethyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
• PubChem CID: 68880505
• Molecular Formula: C26H26F3N3O6S
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.15
• IUPAC Name: 3-N-(2-hydroxyethyl)-3-N,2-dimethyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
• SMILES: Cc1c(C(=O)N(C)CCO)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H26F3N3O6S/c1-16-21(24(35)31(2)11-12-33)14-22(23(34)30-15-17-7-9-20(10-8-17)39(3,37)38)25(36)32(16)19-6-4-5-18(13-19)26(27,28)29/h4-10,13-14,33H,11-12,15H2,1-3H3,(H,30,34)
• InChIKey: IBHWCCSGWZKYRO-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 125.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-hydroxyethyl)-3-N,2-dimethyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide?

The IUPAC name of 3-N-(2-hydroxyethyl)-3-N,2-dimethyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide (CID 68880505) is 3-N-(2-hydroxyethyl)-3-N,2-dimethyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide.

What is the SMILES notation for 3-N-(2-hydroxyethyl)-3-N,2-dimethyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide?

The canonical SMILES for 3-N-(2-hydroxyethyl)-3-N,2-dimethyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide is Cc1c(C(=O)N(C)CCO)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-N-(2-hydroxyethyl)-3-N,2-dimethyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide?

The InChIKey is IBHWCCSGWZKYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O6S/c1-16-21(24(35)31(2)11-12-33)14-22(23(34)30-15-17-7-9-20(10-8-17)39(3,37)38)25(36)32(16)19-6-4-5-18(13-19)26(27,28)29/h4-10,13-14,33H,11-12,15H2,1-3H3,(H,30,34).

What are the key properties of 3-N-(2-hydroxyethyl)-3-N,2-dimethyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide?

3-N-(2-hydroxyethyl)-3-N,2-dimethyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide has a molecular weight of 565.57 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(2-hydroxyethyl)-3-N,2-dimethyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide is sourced from PubChem (CID 68880505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).