N-[1'-[2-(dimethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid

C23H32F3N3O4 — CID 118744853

IUPACN-[1'-[2-(dimethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)NC1CC2(CCN(CC(=O)N(C)C)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O2.C2HF3O2/c1-15(2)20(26)22-18-13-21(17-8-6-5-7-16(17)18)9-11-24(12-10-21)14-19(25)23(3)4;3-2(4,5)1(6)7/h5-8,15,18H,9-14H2,1-4H3,(H,22,26);(H,6,7)
InChIKeyVYNRESCPCLNZCW-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.96
Rot. Bonds4

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

N-[1'-[2-(dimethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 118744853) has the molecular formula C23H32F3N3O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is N-[1'-[2-(dimethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1'-[2-(dimethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID118744853
Molecular FormulaC23H32F3N3O4
Molecular Weight471.52 g/mol
Exact Mass471.23
IUPAC NameN-[1'-[2-(dimethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)NC1CC2(CCN(CC(=O)N(C)C)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O2.C2HF3O2/c1-15(2)20(26)22-18-13-21(17-8-6-5-7-16(17)18)9-11-24(12-10-21)14-19(25)23(3)4;3-2(4,5)1(6)7/h5-8,15,18H,9-14H2,1-4H3,(H,22,26);(H,6,7)
InChIKeyVYNRESCPCLNZCW-UHFFFAOYSA-N
XLogP2.96
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-ylacetamide
CID 6918854
CID 11663715
CID 11663715
(2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 11627894
(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-[2-(trifluoromethyl)phenyl]acetamide
CID 56950452
Pmid16250654C37
CID 10195887
N-[[4-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]phenyl]methyl]-3-methyl-N-piperidin-4-ylbutanamide;2,2,2-trifluoroacetic acid
CID 44536140
1-Indanamine, N-(2-dimethylaminoacetyl)-2-phenyl-
CID 115653
N-[1'-[2-(dimethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
CID 118744854
methyl (4S)-4-[[(2S)-1-(2-aminoacetyl)piperidine-2-carbonyl]amino]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid
CID 177655116
4-(1-Acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-4-oxobutanoic acid
CID 134787500
N-[1'-[4-(dimethylamino)butanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 134789144
Sdccgsbi-0662511.P001
CID 134789357

Frequently Asked Questions

What is the IUPAC name of N-[1'-[2-(dimethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1'-[2-(dimethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid (CID 118744853) is N-[1'-[2-(dimethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1'-[2-(dimethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1'-[2-(dimethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid is CC(C)C(=O)NC1CC2(CCN(CC(=O)N(C)C)CC2)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1'-[2-(dimethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is VYNRESCPCLNZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2.C2HF3O2/c1-15(2)20(26)22-18-13-21(17-8-6-5-7-16(17)18)9-11-24(12-10-21)14-19(25)23(3)4;3-2(4,5)1(6)7/h5-8,15,18H,9-14H2,1-4H3,(H,22,26);(H,6,7).
What are the key properties of N-[1'-[2-(dimethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?
N-[1'-[2-(dimethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 471.52 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1'-[2-(dimethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).