1'-[5-(2,2,2-trifluoroethoxy)-2-adamantyl]spiro[1,3-dihydroindene-2,4'-imidazolidine]-2'-one

C23H27F3N2O2 — CID 57495552

IUPAC1'-[5-(2,2,2-trifluoroethoxy)-2-adamantyl]spiro[1,3-dihydroindene-2,4'-imidazolidine]-2'-one
SMILESO=C1NC2(Cc3ccccc3C2)CN1C1C2CC3CC1CC(OCC(F)(F)F)(C3)C2
InChIInChI=1S/C23H27F3N2O2/c24-23(25,26)13-30-22-7-14-5-17(10-22)19(18(6-14)11-22)28-12-21(27-20(28)29)8-15-3-1-2-4-16(15)9-21/h1-4,14,17-19H,5-13H2,(H,27,29)
InChIKeyZKQNDVYBVBXTQD-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.08
Rot. Bonds3

About 1'-[5-(2,2,2-trifluoroethoxy)-2-adamantyl]spiro[1,3-dihydroindene-2,4'-imidazolidine]-2'-one

1'-[5-(2,2,2-trifluoroethoxy)-2-adamantyl]spiro[1,3-dihydroindene-2,4'-imidazolidine]-2'-one (PubChem CID 57495552) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 1'-[5-(2,2,2-trifluoroethoxy)-2-adamantyl]spiro[1,3-dihydroindene-2,4'-imidazolidine]-2'-one.

Molecular Properties

Compound Name1'-[5-(2,2,2-trifluoroethoxy)-2-adamantyl]spiro[1,3-dihydroindene-2,4'-imidazolidine]-2'-one
PubChem CID57495552
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name1'-[5-(2,2,2-trifluoroethoxy)-2-adamantyl]spiro[1,3-dihydroindene-2,4'-imidazolidine]-2'-one
SMILESO=C1NC2(Cc3ccccc3C2)CN1C1C2CC3CC1CC(OCC(F)(F)F)(C3)C2
InChIInChI=1S/C23H27F3N2O2/c24-23(25,26)13-30-22-7-14-5-17(10-22)19(18(6-14)11-22)28-12-21(27-20(28)29)8-15-3-1-2-4-16(15)9-21/h1-4,14,17-19H,5-13H2,(H,27,29)
InChIKeyZKQNDVYBVBXTQD-UHFFFAOYSA-N
XLogP4.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-[5-(2,2,2-trifluoroethoxy)-2-adamantyl]spiro[1,3-dihydroindene-2,4'-imidazolidine]-2'-one?
The IUPAC name of 1'-[5-(2,2,2-trifluoroethoxy)-2-adamantyl]spiro[1,3-dihydroindene-2,4'-imidazolidine]-2'-one (CID 57495552) is 1'-[5-(2,2,2-trifluoroethoxy)-2-adamantyl]spiro[1,3-dihydroindene-2,4'-imidazolidine]-2'-one.
What is the SMILES notation for 1'-[5-(2,2,2-trifluoroethoxy)-2-adamantyl]spiro[1,3-dihydroindene-2,4'-imidazolidine]-2'-one?
The canonical SMILES for 1'-[5-(2,2,2-trifluoroethoxy)-2-adamantyl]spiro[1,3-dihydroindene-2,4'-imidazolidine]-2'-one is O=C1NC2(Cc3ccccc3C2)CN1C1C2CC3CC1CC(OCC(F)(F)F)(C3)C2.
What is the InChIKey of 1'-[5-(2,2,2-trifluoroethoxy)-2-adamantyl]spiro[1,3-dihydroindene-2,4'-imidazolidine]-2'-one?
The InChIKey is ZKQNDVYBVBXTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c24-23(25,26)13-30-22-7-14-5-17(10-22)19(18(6-14)11-22)28-12-21(27-20(28)29)8-15-3-1-2-4-16(15)9-21/h1-4,14,17-19H,5-13H2,(H,27,29).
What are the key properties of 1'-[5-(2,2,2-trifluoroethoxy)-2-adamantyl]spiro[1,3-dihydroindene-2,4'-imidazolidine]-2'-one?
1'-[5-(2,2,2-trifluoroethoxy)-2-adamantyl]spiro[1,3-dihydroindene-2,4'-imidazolidine]-2'-one has a molecular weight of 420.48 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[5-(2,2,2-trifluoroethoxy)-2-adamantyl]spiro[1,3-dihydroindene-2,4'-imidazolidine]-2'-one is sourced from PubChem (CID 57495552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).