5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylic acid

C26H20F3N5O4 — CID 68677953

About 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylic acid

5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylic acid (PubChem CID 68677953) has the molecular formula C26H20F3N5O4 and a molecular weight of 523.47 g/mol. Its IUPAC name is 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylic acid
• PubChem CID: 68677953
• Molecular Formula: C26H20F3N5O4
• Molecular Weight: 523.47 g/mol
• Exact Mass: 523.15
• IUPAC Name: 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylic acid
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1Nc1ccc(C(=O)O)nc1
• InChI: InChI=1S/C26H20F3N5O4/c1-25(2)23(37)34(18-9-7-15(12-30)19(11-18)26(27,28)29)24(38)33(25)14-16-5-3-4-6-20(16)32-17-8-10-21(22(35)36)31-13-17/h3-11,13,32H,14H2,1-2H3,(H,35,36)
• InChIKey: UIFQBECVCQWSET-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 126.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.47
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylic acid?

The IUPAC name of 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylic acid (CID 68677953) is 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylic acid is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1Nc1ccc(C(=O)O)nc1.

What is the InChIKey of 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylic acid?

The InChIKey is UIFQBECVCQWSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O4/c1-25(2)23(37)34(18-9-7-15(12-30)19(11-18)26(27,28)29)24(38)33(25)14-16-5-3-4-6-20(16)32-17-8-10-21(22(35)36)31-13-17/h3-11,13,32H,14H2,1-2H3,(H,35,36).

What are the key properties of 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylic acid?

5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylic acid has a molecular weight of 523.47 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylic acid is sourced from PubChem (CID 68677953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).