N-[2-(dimethylamino)ethyl]-2-[1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid

C26H32F3N3O4S — CID 155863331

IUPACN-[2-(dimethylamino)ethyl]-2-[1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)CC1CC2(CCN(C(=O)c3ccsc3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N3O2S.C2HF3O2/c1-26(2)13-10-25-22(28)15-19-16-24(21-6-4-3-5-20(19)21)8-11-27(12-9-24)23(29)18-7-14-30-17-18;3-2(4,5)1(6)7/h3-7,14,17,19H,8-13,15-16H2,1-2H3,(H,25,28);(H,6,7)
InChIKeyVHRXSGRRELEKSE-UHFFFAOYSA-N
MW539.62 g/mol
LogP4.11
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-2-[1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid

N-[2-(dimethylamino)ethyl]-2-[1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155863331) has the molecular formula C26H32F3N3O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155863331
Molecular FormulaC26H32F3N3O4S
Molecular Weight539.62 g/mol
Exact Mass539.21
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)CC1CC2(CCN(C(=O)c3ccsc3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N3O2S.C2HF3O2/c1-26(2)13-10-25-22(28)15-19-16-24(21-6-4-3-5-20(19)21)8-11-27(12-9-24)23(29)18-7-14-30-17-18;3-2(4,5)1(6)7/h3-7,14,17,19H,8-13,15-16H2,1-2H3,(H,25,28);(H,6,7)
InChIKeyVHRXSGRRELEKSE-UHFFFAOYSA-N
XLogP4.11
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[1'-(pyrrolidine-1-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155843627
N-methyl-2-[1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 131642110
N-[2-(dimethylamino)ethyl]-2-[1'-(pyridazine-4-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 131647919
[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155853207
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
N-[2-(dimethylamino)ethyl]-2-[(1R)-1'-(2-methoxyacetyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97376033
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
N-methyl-2-[1'-(pyridine-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155843975
N-[2-(dimethylamino)ethyl]-2-[(1S)-1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375988
N-[2-(dimethylamino)ethyl]-2-[(1S)-1'-[(5-methylfuran-2-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375993
N-[2-(dimethylamino)ethyl]-2-[(1R)-1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97376005
N-[2-(dimethylamino)ethyl]-2-[(1S)-1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97376004

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is N-[2-(dimethylamino)ethyl]-2-[1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid is CN(C)CCNC(=O)CC1CC2(CCN(C(=O)c3ccsc3)CC2)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is VHRXSGRRELEKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S.C2HF3O2/c1-26(2)13-10-25-22(28)15-19-16-24(21-6-4-3-5-20(19)21)8-11-27(12-9-24)23(29)18-7-14-30-17-18;3-2(4,5)1(6)7/h3-7,14,17,19H,8-13,15-16H2,1-2H3,(H,25,28);(H,6,7).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid?
N-[2-(dimethylamino)ethyl]-2-[1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 539.62 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).