4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(1-oxidopyridin-1-ium-2-yl)imidazolidin-2-one

C18H15F6N3O3 — CID 10224921

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(1-oxidopyridin-1-ium-2-yl)imidazolidin-2-one
SMILESO=C1NCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cccc[n+]2[O-])N1
InChIInChI=1S/C18H15F6N3O3/c19-17(20,21)12-5-11(6-13(7-12)18(22,23)24)8-30-10-16(9-25-15(28)26-16)14-3-1-2-4-27(14)29/h1-7H,8-10H2,(H2,25,26,28)
InChIKeyUVRARECNYVVGJR-UHFFFAOYSA-N
MW435.32 g/mol
LogP3.08
Rot. Bonds5

About 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(1-oxidopyridin-1-ium-2-yl)imidazolidin-2-one

4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(1-oxidopyridin-1-ium-2-yl)imidazolidin-2-one (PubChem CID 10224921) has the molecular formula C18H15F6N3O3 and a molecular weight of 435.32 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(1-oxidopyridin-1-ium-2-yl)imidazolidin-2-one.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(1-oxidopyridin-1-ium-2-yl)imidazolidin-2-one
PubChem CID10224921
Molecular FormulaC18H15F6N3O3
Molecular Weight435.32 g/mol
Exact Mass435.10
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(1-oxidopyridin-1-ium-2-yl)imidazolidin-2-one
SMILESO=C1NCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cccc[n+]2[O-])N1
InChIInChI=1S/C18H15F6N3O3/c19-17(20,21)12-5-11(6-13(7-12)18(22,23)24)8-30-10-16(9-25-15(28)26-16)14-3-1-2-4-27(14)29/h1-7H,8-10H2,(H2,25,26,28)
InChIKeyUVRARECNYVVGJR-UHFFFAOYSA-N
XLogP3.08
TPSA77.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylimidazolidin-2-one
CID 22960728
4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-phenylimidazolidin-2-one
CID 22960699
2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine
CID 19960152
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenyl-1-piperidin-1-ylimidazolidin-2-one
CID 154533305
[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid
CID 10234709
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenyl-1-(2-piperidin-1-ylethyl)imidazolidin-2-one
CID 22960743
(3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine
CID 58633749
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)imidazolidin-2-one
CID 10302736
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1,3-dihydroinden-2-yl]piperazine
CID 23147753
1-[(1-phenylcyclohexyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 71583093
CID 162077019
CID 162077019
5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-hydroxy-5-phenyl-3-(2-pyrrolidin-1-ylethyl)imidazolidin-4-one
CID 162602689

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(1-oxidopyridin-1-ium-2-yl)imidazolidin-2-one?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(1-oxidopyridin-1-ium-2-yl)imidazolidin-2-one (CID 10224921) is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(1-oxidopyridin-1-ium-2-yl)imidazolidin-2-one.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(1-oxidopyridin-1-ium-2-yl)imidazolidin-2-one?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(1-oxidopyridin-1-ium-2-yl)imidazolidin-2-one is O=C1NCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cccc[n+]2[O-])N1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(1-oxidopyridin-1-ium-2-yl)imidazolidin-2-one?
The InChIKey is UVRARECNYVVGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3O3/c19-17(20,21)12-5-11(6-13(7-12)18(22,23)24)8-30-10-16(9-25-15(28)26-16)14-3-1-2-4-27(14)29/h1-7H,8-10H2,(H2,25,26,28).
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(1-oxidopyridin-1-ium-2-yl)imidazolidin-2-one?
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(1-oxidopyridin-1-ium-2-yl)imidazolidin-2-one has a molecular weight of 435.32 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(1-oxidopyridin-1-ium-2-yl)imidazolidin-2-one is sourced from PubChem (CID 10224921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).