1-[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone

C20H20F3NO4S — CID 58147393

IUPAC1-[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone
SMILESCC1(C)CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)Cc2ccc(C(=O)CO)cc21
InChIInChI=1S/C20H20F3NO4S/c1-19(2)12-24(10-14-4-3-13(9-17(14)19)18(26)11-25)29(27,28)16-7-5-15(6-8-16)20(21,22)23/h3-9,25H,10-12H2,1-2H3
InChIKeyFWRVRYDCGDBIEM-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.36
Rot. Bonds4

About 1-[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone

1-[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone (PubChem CID 58147393) has the molecular formula C20H20F3NO4S and a molecular weight of 427.44 g/mol. Its IUPAC name is 1-[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone
PubChem CID58147393
Molecular FormulaC20H20F3NO4S
Molecular Weight427.44 g/mol
Exact Mass427.11
IUPAC Name1-[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone
SMILESCC1(C)CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)Cc2ccc(C(=O)CO)cc21
InChIInChI=1S/C20H20F3NO4S/c1-19(2)12-24(10-14-4-3-13(9-17(14)19)18(26)11-25)29(27,28)16-7-5-15(6-8-16)20(21,22)23/h3-9,25H,10-12H2,1-2H3
InChIKeyFWRVRYDCGDBIEM-UHFFFAOYSA-N
XLogP3.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone (CID 58147393) is 1-[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone is CC1(C)CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)Cc2ccc(C(=O)CO)cc21.
What is the InChIKey of 1-[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone?
The InChIKey is FWRVRYDCGDBIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4S/c1-19(2)12-24(10-14-4-3-13(9-17(14)19)18(26)11-25)29(27,28)16-7-5-15(6-8-16)20(21,22)23/h3-9,25H,10-12H2,1-2H3.
What are the key properties of 1-[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone?
1-[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone has a molecular weight of 427.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone is sourced from PubChem (CID 58147393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).