1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone

C19H24F3NO3S — CID 55703453

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone
SMILESO=C(CS(=O)(=O)Cc1cccc(C(F)(F)F)c1)N1CCCC2CCCCC21
InChIInChI=1S/C19H24F3NO3S/c20-19(21,22)16-8-3-5-14(11-16)12-27(25,26)13-18(24)23-10-4-7-15-6-1-2-9-17(15)23/h3,5,8,11,15,17H,1-2,4,6-7,9-10,12-13H2
InChIKeyCJOCYEJBKJNODI-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.80
Rot. Bonds4

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone (PubChem CID 55703453) has the molecular formula C19H24F3NO3S and a molecular weight of 403.47 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone
PubChem CID55703453
Molecular FormulaC19H24F3NO3S
Molecular Weight403.47 g/mol
Exact Mass403.14
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone
SMILESO=C(CS(=O)(=O)Cc1cccc(C(F)(F)F)c1)N1CCCC2CCCCC21
InChIInChI=1S/C19H24F3NO3S/c20-19(21,22)16-8-3-5-14(11-16)12-27(25,26)13-18(24)23-10-4-7-15-6-1-2-9-17(15)23/h3,5,8,11,15,17H,1-2,4,6-7,9-10,12-13H2
InChIKeyCJOCYEJBKJNODI-UHFFFAOYSA-N
XLogP3.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone
CID 86989411
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 51958382
(2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid
CID 122105209
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
(2E)-2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethylidene]-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one
CID 93305441
N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 56548815
1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone
CID 112768938
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone
CID 43628135
1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 67902362
1-[(2R)-2-pyridin-2-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 99950649
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone (CID 55703453) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone is O=C(CS(=O)(=O)Cc1cccc(C(F)(F)F)c1)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone?
The InChIKey is CJOCYEJBKJNODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO3S/c20-19(21,22)16-8-3-5-14(11-16)12-27(25,26)13-18(24)23-10-4-7-15-6-1-2-9-17(15)23/h3,5,8,11,15,17H,1-2,4,6-7,9-10,12-13H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone has a molecular weight of 403.47 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanone is sourced from PubChem (CID 55703453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).