2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C15H17F3N2O4S — CID 3397959

IUPAC2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(N1CCc2ccc(S(=O)(=O)N3CCOCC3)cc2C1)C(F)(F)F
InChIInChI=1S/C15H17F3N2O4S/c16-15(17,18)14(21)19-4-3-11-1-2-13(9-12(11)10-19)25(22,23)20-5-7-24-8-6-20/h1-2,9H,3-8,10H2
InChIKeyMFLXXPCJXTWGII-UHFFFAOYSA-N
MW378.37 g/mol
LogP1.15
Rot. Bonds2

About 2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 3397959) has the molecular formula C15H17F3N2O4S and a molecular weight of 378.37 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID3397959
Molecular FormulaC15H17F3N2O4S
Molecular Weight378.37 g/mol
Exact Mass378.09
IUPAC Name2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(N1CCc2ccc(S(=O)(=O)N3CCOCC3)cc2C1)C(F)(F)F
InChIInChI=1S/C15H17F3N2O4S/c16-15(17,18)14(21)19-4-3-11-1-2-13(9-12(11)10-19)25(22,23)20-5-7-24-8-6-20/h1-2,9H,3-8,10H2
InChIKeyMFLXXPCJXTWGII-UHFFFAOYSA-N
XLogP1.15
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

1-[7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 3828436
1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide
CID 6733360
1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 5186172
2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 70722162
1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 3295046
N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942
N-cyclopentyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3835746
N-(2-oxooxolan-3-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 5113857
N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 4585249
2-(2,2,2-trifluoroacetyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3583163
2,2,2-trifluoro-1-[7-[(3-methyl-2-azaspiro[4.4]nonan-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 168897868
N,N-dimethyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110644460

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 3397959) is 2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(N1CCc2ccc(S(=O)(=O)N3CCOCC3)cc2C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is MFLXXPCJXTWGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4S/c16-15(17,18)14(21)19-4-3-11-1-2-13(9-12(11)10-19)25(22,23)20-5-7-24-8-6-20/h1-2,9H,3-8,10H2.
What are the key properties of 2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 378.37 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 3397959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).