1-(5-hydroxy-2-adamantyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-ium-2-one

C21H26F3N2O2+ — CID 68903669

IUPAC1-(5-hydroxy-2-adamantyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-ium-2-one
SMILESC[N+]1(C2C3CC4CC2CC(O)(C4)C3)CC(c2cccc(C(F)(F)F)c2)NC1=O
InChIInChI=1S/C21H25F3N2O2/c1-26(18-14-5-12-6-15(18)10-20(28,8-12)9-14)11-17(25-19(26)27)13-3-2-4-16(7-13)21(22,23)24/h2-4,7,12,14-15,17-18,28H,5-6,8-11H2,1H3/p+1
InChIKeyULFBHJKCPZTNRH-UHFFFAOYSA-O
MW395.45 g/mol
LogP3.86
Rot. Bonds2

About 1-(5-hydroxy-2-adamantyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-ium-2-one

1-(5-hydroxy-2-adamantyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-ium-2-one (PubChem CID 68903669) has the molecular formula C21H26F3N2O2+ and a molecular weight of 395.45 g/mol. Its IUPAC name is 1-(5-hydroxy-2-adamantyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-ium-2-one.

Molecular Properties

Compound Name1-(5-hydroxy-2-adamantyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-ium-2-one
PubChem CID68903669
Molecular FormulaC21H26F3N2O2+
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Name1-(5-hydroxy-2-adamantyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-ium-2-one
SMILESC[N+]1(C2C3CC4CC2CC(O)(C4)C3)CC(c2cccc(C(F)(F)F)c2)NC1=O
InChIInChI=1S/C21H25F3N2O2/c1-26(18-14-5-12-6-15(18)10-20(28,8-12)9-14)11-17(25-19(26)27)13-3-2-4-16(7-13)21(22,23)24/h2-4,7,12,14-15,17-18,28H,5-6,8-11H2,1H3/p+1
InChIKeyULFBHJKCPZTNRH-UHFFFAOYSA-O
XLogP3.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-2-adamantyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-ium-2-one?
The IUPAC name of 1-(5-hydroxy-2-adamantyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-ium-2-one (CID 68903669) is 1-(5-hydroxy-2-adamantyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-ium-2-one.
What is the SMILES notation for 1-(5-hydroxy-2-adamantyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-ium-2-one?
The canonical SMILES for 1-(5-hydroxy-2-adamantyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-ium-2-one is C[N+]1(C2C3CC4CC2CC(O)(C4)C3)CC(c2cccc(C(F)(F)F)c2)NC1=O.
What is the InChIKey of 1-(5-hydroxy-2-adamantyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-ium-2-one?
The InChIKey is ULFBHJKCPZTNRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25F3N2O2/c1-26(18-14-5-12-6-15(18)10-20(28,8-12)9-14)11-17(25-19(26)27)13-3-2-4-16(7-13)21(22,23)24/h2-4,7,12,14-15,17-18,28H,5-6,8-11H2,1H3/p+1.
What are the key properties of 1-(5-hydroxy-2-adamantyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-ium-2-one?
1-(5-hydroxy-2-adamantyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-ium-2-one has a molecular weight of 395.45 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-2-adamantyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-ium-2-one is sourced from PubChem (CID 68903669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).