1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one

C17H20F3N3O — CID 10545037

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
SMILESO=C1N(c2cccc(C(F)(F)F)c2)CCN1C1CN2CCC1CC2
InChIInChI=1S/C17H20F3N3O/c18-17(19,20)13-2-1-3-14(10-13)22-8-9-23(16(22)24)15-11-21-6-4-12(15)5-7-21/h1-3,10,12,15H,4-9,11H2
InChIKeyICPHVKABHCYQKL-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.04
Rot. Bonds2

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one (PubChem CID 10545037) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
PubChem CID10545037
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
SMILESO=C1N(c2cccc(C(F)(F)F)c2)CCN1C1CN2CCC1CC2
InChIInChI=1S/C17H20F3N3O/c18-17(19,20)13-2-1-3-14(10-13)22-8-9-23(16(22)24)15-11-21-6-4-12(15)5-7-21/h1-3,10,12,15H,4-9,11H2
InChIKeyICPHVKABHCYQKL-UHFFFAOYSA-N
XLogP3.04
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one (CID 10545037) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one is O=C1N(c2cccc(C(F)(F)F)c2)CCN1C1CN2CCC1CC2.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The InChIKey is ICPHVKABHCYQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c18-17(19,20)13-2-1-3-14(10-13)22-8-9-23(16(22)24)15-11-21-6-4-12(15)5-7-21/h1-3,10,12,15H,4-9,11H2.
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one has a molecular weight of 339.36 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 10545037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).