tert-butyl 4-[[2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate

C21H20F3N3O5 — CID 68763904

IUPACtert-butyl 4-[[2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(CN2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)ccn1
InChIInChI=1S/C21H20F3N3O5/c1-20(2,3)32-18(29)16-10-13(8-9-25-16)11-26-12-17(28)27(19(26)30)14-4-6-15(7-5-14)31-21(22,23)24/h4-10H,11-12H2,1-3H3
InChIKeyYTGCBZNKBXNCMP-UHFFFAOYSA-N
MW451.40 g/mol
LogP3.90
Rot. Bonds5

About tert-butyl 4-[[2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate

tert-butyl 4-[[2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 68763904) has the molecular formula C21H20F3N3O5 and a molecular weight of 451.40 g/mol. Its IUPAC name is tert-butyl 4-[[2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate
PubChem CID68763904
Molecular FormulaC21H20F3N3O5
Molecular Weight451.40 g/mol
Exact Mass451.14
IUPAC Nametert-butyl 4-[[2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(CN2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)ccn1
InChIInChI=1S/C21H20F3N3O5/c1-20(2,3)32-18(29)16-10-13(8-9-25-16)11-26-12-17(28)27(19(26)30)14-4-6-15(7-5-14)31-21(22,23)24/h4-10H,11-12H2,1-3H3
InChIKeyYTGCBZNKBXNCMP-UHFFFAOYSA-N
XLogP3.90
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 4-[[2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate (CID 68763904) is tert-butyl 4-[[2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 4-[[2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate is CC(C)(C)OC(=O)c1cc(CN2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)ccn1.
What is the InChIKey of tert-butyl 4-[[2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is YTGCBZNKBXNCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O5/c1-20(2,3)32-18(29)16-10-13(8-9-25-16)11-26-12-17(28)27(19(26)30)14-4-6-15(7-5-14)31-21(22,23)24/h4-10H,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-[[2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate?
tert-butyl 4-[[2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 451.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 68763904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).