[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C22H25F3N2O3S — CID 155853207

IUPAC[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)C1CC2(CCN(C(=O)c3ccsc3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2OS.C2HF3O2/c1-21(2)18-13-20(17-6-4-3-5-16(17)18)8-10-22(11-9-20)19(23)15-7-12-24-14-15;3-2(4,5)1(6)7/h3-7,12,14,18H,8-11,13H2,1-2H3;(H,6,7)
InChIKeyCSMUYAMCPUPVES-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.56
Rot. Bonds2

About [1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155853207) has the molecular formula C22H25F3N2O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is [1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155853207
Molecular FormulaC22H25F3N2O3S
Molecular Weight454.51 g/mol
Exact Mass454.15
IUPAC Name[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)C1CC2(CCN(C(=O)c3ccsc3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2OS.C2HF3O2/c1-21(2)18-13-20(17-6-4-3-5-16(17)18)8-10-22(11-9-20)19(23)15-7-12-24-14-15;3-2(4,5)1(6)7/h3-7,12,14,18H,8-11,13H2,1-2H3;(H,6,7)
InChIKeyCSMUYAMCPUPVES-UHFFFAOYSA-N
XLogP4.56
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155863331
N-methyl-2-[1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 131642110
N,N-dimethyl-2-[1'-(pyridine-4-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155848462
1-[1-(dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155850903
N,N-dimethyl-2-[1'-(thiophen-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118743828
spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl(thiophen-3-yl)methanone
CID 97399955
(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155856040
1-(dimethylamino)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxamide
CID 131656953
N-methyl-2-[1'-(pyridine-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155843975
[2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155839257
thiophen-3-yl-[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155829071
[3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837995

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155853207) is [1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is CN(C)C1CC2(CCN(C(=O)c3ccsc3)CC2)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of [1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CSMUYAMCPUPVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS.C2HF3O2/c1-21(2)18-13-20(17-6-4-3-5-16(17)18)8-10-22(11-9-20)19(23)15-7-12-24-14-15;3-2(4,5)1(6)7/h3-7,12,14,18H,8-11,13H2,1-2H3;(H,6,7).
What are the key properties of [1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.51 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).