tert-butyl 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate

C23H26F3N3O4S — CID 174489485

About tert-butyl 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate

tert-butyl 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 174489485) has the molecular formula C23H26F3N3O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is tert-butyl 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 174489485
• Molecular Formula: C23H26F3N3O4S
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.16
• IUPAC Name: tert-butyl 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)c1cc(CN2CN(c3cc(C(F)(F)F)cs3)C(C(=O)C=O)C2(C)C)ccn1
• InChI: InChI=1S/C23H26F3N3O4S/c1-21(2,3)33-20(32)16-8-14(6-7-27-16)10-28-13-29(19(17(31)11-30)22(28,4)5)18-9-15(12-34-18)23(24,25)26/h6-9,11-12,19H,10,13H2,1-5H3
• InChIKey: BVOJHFZLNQFOES-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 79.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate (CID 174489485) is tert-butyl 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate is CC(C)(C)OC(=O)c1cc(CN2CN(c3cc(C(F)(F)F)cs3)C(C(=O)C=O)C2(C)C)ccn1.

What is the InChIKey of tert-butyl 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate?

The InChIKey is BVOJHFZLNQFOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4S/c1-21(2,3)33-20(32)16-8-14(6-7-27-16)10-28-13-29(19(17(31)11-30)22(28,4)5)18-9-15(12-34-18)23(24,25)26/h6-9,11-12,19H,10,13H2,1-5H3.

What are the key properties of tert-butyl 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate?

tert-butyl 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 497.54 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 174489485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).