2-(dimethylamino)-1-(6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid

C20H27F3N2O3 — CID 118743492

IUPAC2-(dimethylamino)-1-(6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)CCC21CCN(C(=O)CN(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O.C2HF3O2/c1-14-4-5-16-15(12-14)6-7-18(16)8-10-20(11-9-18)17(21)13-19(2)3;3-2(4,5)1(6)7/h4-5,12H,6-11,13H2,1-3H3;(H,6,7)
InChIKeyQNSIAENEOGGBFN-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.00
Rot. Bonds2

About 2-(dimethylamino)-1-(6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid

2-(dimethylamino)-1-(6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743492) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-(dimethylamino)-1-(6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(dimethylamino)-1-(6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID118743492
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Name2-(dimethylamino)-1-(6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)CCC21CCN(C(=O)CN(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O.C2HF3O2/c1-14-4-5-16-15(12-14)6-7-18(16)8-10-20(11-9-18)17(21)13-19(2)3;3-2(4,5)1(6)7/h4-5,12H,6-11,13H2,1-3H3;(H,6,7)
InChIKeyQNSIAENEOGGBFN-UHFFFAOYSA-N
XLogP3.00
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-(6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(dimethylamino)-1-(6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid (CID 118743492) is 2-(dimethylamino)-1-(6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(dimethylamino)-1-(6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(dimethylamino)-1-(6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid is Cc1ccc2c(c1)CCC21CCN(C(=O)CN(C)C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-1-(6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QNSIAENEOGGBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O.C2HF3O2/c1-14-4-5-16-15(12-14)6-7-18(16)8-10-20(11-9-18)17(21)13-19(2)3;3-2(4,5)1(6)7/h4-5,12H,6-11,13H2,1-3H3;(H,6,7).
What are the key properties of 2-(dimethylamino)-1-(6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid?
2-(dimethylamino)-1-(6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 400.44 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-(6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).