2,2,2-trifluoro-1-[7-[(3-methyl-2-azaspiro[4.4]nonan-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C20H25F3N2O3S — CID 168897868

IUPAC2,2,2-trifluoro-1-[7-[(3-methyl-2-azaspiro[4.4]nonan-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC1CC2(CCCC2)CN1S(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C20H25F3N2O3S/c1-14-11-19(7-2-3-8-19)13-25(14)29(27,28)17-5-4-15-6-9-24(12-16(15)10-17)18(26)20(21,22)23/h4-5,10,14H,2-3,6-9,11-13H2,1H3
InChIKeyCMIXCJZDUUWDJE-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.48
Rot. Bonds2

About 2,2,2-trifluoro-1-[7-[(3-methyl-2-azaspiro[4.4]nonan-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2,2,2-trifluoro-1-[7-[(3-methyl-2-azaspiro[4.4]nonan-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 168897868) has the molecular formula C20H25F3N2O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[7-[(3-methyl-2-azaspiro[4.4]nonan-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[7-[(3-methyl-2-azaspiro[4.4]nonan-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID168897868
Molecular FormulaC20H25F3N2O3S
Molecular Weight430.49 g/mol
Exact Mass430.15
IUPAC Name2,2,2-trifluoro-1-[7-[(3-methyl-2-azaspiro[4.4]nonan-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC1CC2(CCCC2)CN1S(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C20H25F3N2O3S/c1-14-11-19(7-2-3-8-19)13-25(14)29(27,28)17-5-4-15-6-9-24(12-16(15)10-17)18(26)20(21,22)23/h4-5,10,14H,2-3,6-9,11-13H2,1H3
InChIKeyCMIXCJZDUUWDJE-UHFFFAOYSA-N
XLogP3.48
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
N-cyclopentyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3835746
2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 3397959
N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 4585249
1-(16,16-dioxospiro[16λ6-thia-4,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-13,1'-cyclobutane]-4-yl)-2,2,2-trifluoroethanone;ethane;6-[(2-methoxy-4-pyridinyl)sulfonyl]-7-methyl-6-azaspiro[3.4]octane
CID 168898067
1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide
CID 6733360
N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942
2-(2,2,2-trifluoroacetyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3583163
N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3781441
1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 5186172
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 21091759
N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3811520

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[7-[(3-methyl-2-azaspiro[4.4]nonan-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 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) is 2,2,2-trifluoro-1-[7-[(3-methyl-2-azaspiro[4.4]nonan-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[7-[(3-methyl-2-azaspiro[4.4]nonan-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[7-[(3-methyl-2-azaspiro[4.4]nonan-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC1CC2(CCCC2)CN1S(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 2,2,2-trifluoro-1-[7-[(3-methyl-2-azaspiro[4.4]nonan-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is CMIXCJZDUUWDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O3S/c1-14-11-19(7-2-3-8-19)13-25(14)29(27,28)17-5-4-15-6-9-24(12-16(15)10-17)18(26)20(21,22)23/h4-5,10,14H,2-3,6-9,11-13H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[7-[(3-methyl-2-azaspiro[4.4]nonan-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2,2,2-trifluoro-1-[7-[(3-methyl-2-azaspiro[4.4]nonan-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 430.49 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[7-[(3-methyl-2-azaspiro[4.4]nonan-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 168897868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).