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

C27H22F3N5O4 — CID 68678486

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

methyl 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylate (PubChem CID 68678486) has the molecular formula C27H22F3N5O4 and a molecular weight of 537.50 g/mol. Its IUPAC name is methyl 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylate
• PubChem CID: 68678486
• Molecular Formula: C27H22F3N5O4
• Molecular Weight: 537.50 g/mol
• Exact Mass: 537.16
• IUPAC Name: methyl 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylate
• SMILES: COC(=O)c1ccc(Nc2ccccc2CN2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cn1
• InChI: InChI=1S/C27H22F3N5O4/c1-26(2)24(37)35(19-10-8-16(13-31)20(12-19)27(28,29)30)25(38)34(26)15-17-6-4-5-7-21(17)33-18-9-11-22(32-14-18)23(36)39-3/h4-12,14,33H,15H2,1-3H3
• InChIKey: CPLOWDOPIHQNLI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 115.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.50
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylate (CID 68678486) is methyl 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylate is COC(=O)c1ccc(Nc2ccccc2CN2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cn1.

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

The InChIKey is CPLOWDOPIHQNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O4/c1-26(2)24(37)35(19-10-8-16(13-31)20(12-19)27(28,29)30)25(38)34(26)15-17-6-4-5-7-21(17)33-18-9-11-22(32-14-18)23(36)39-3/h4-12,14,33H,15H2,1-3H3.

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

methyl 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylate has a molecular weight of 537.50 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]pyridine-2-carboxylate is sourced from PubChem (CID 68678486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).