2-(2-ethylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C21H30F3N3O5S — CID 155839987

IUPAC2-(2-ethylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1Cc2ccccc2C2(CCN(CC(=O)N(C)C)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3S.C2HF3O2/c1-4-26(24,25)22-13-16-7-5-6-8-17(16)19(15-22)9-11-21(12-10-19)14-18(23)20(2)3;3-2(4,5)1(6)7/h5-8H,4,9-15H2,1-3H3;(H,6,7)
InChIKeyQCULIVJHPZHMNB-UHFFFAOYSA-N
MW493.55 g/mol
LogP1.91
Rot. Bonds4

About 2-(2-ethylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-(2-ethylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155839987) has the molecular formula C21H30F3N3O5S and a molecular weight of 493.55 g/mol. Its IUPAC name is 2-(2-ethylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-ethylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155839987
Molecular FormulaC21H30F3N3O5S
Molecular Weight493.55 g/mol
Exact Mass493.19
IUPAC Name2-(2-ethylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1Cc2ccccc2C2(CCN(CC(=O)N(C)C)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3S.C2HF3O2/c1-4-26(24,25)22-13-16-7-5-6-8-17(16)19(15-22)9-11-21(12-10-19)14-18(23)20(2)3;3-2(4,5)1(6)7/h5-8H,4,9-15H2,1-3H3;(H,6,7)
InChIKeyQCULIVJHPZHMNB-UHFFFAOYSA-N
XLogP1.91
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Propane-1-sulfonyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 653633
4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
CID 141217666
1-Ethylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 2901175
(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 43050608
1-(4-Benzylsulfonylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone
CID 55543878
N-[2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide
CID 71862172
N-[2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-methylethanesulfonamide
CID 96528887
N-[2-[(1R)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-methylethanesulfonamide
CID 96528888
2-[(4-fluorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 110294793
2-[2-(2-fluorophenyl)ethylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 110311334
1-Benzyl-9-butylsulfonyl-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155827728
1'-(Cyclopentylmethyl)-2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155836325

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-ethylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155839987) is 2-(2-ethylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-ethylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-ethylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1Cc2ccccc2C2(CCN(CC(=O)N(C)C)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-ethylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is QCULIVJHPZHMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S.C2HF3O2/c1-4-26(24,25)22-13-16-7-5-6-8-17(16)19(15-22)9-11-21(12-10-19)14-18(23)20(2)3;3-2(4,5)1(6)7/h5-8H,4,9-15H2,1-3H3;(H,6,7).
What are the key properties of 2-(2-ethylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-(2-ethylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 493.55 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).