(5-methylsulfonyl-2-phenylphenyl)-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C24H20F3NO3S — CID 11641139

IUPAC(5-methylsulfonyl-2-phenylphenyl)-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccccc2)c(C(=O)N2CCc3cc(C(F)(F)F)ccc3C2)c1
InChIInChI=1S/C24H20F3NO3S/c1-32(30,31)20-9-10-21(16-5-3-2-4-6-16)22(14-20)23(29)28-12-11-17-13-19(24(25,26)27)8-7-18(17)15-28/h2-10,13-14H,11-12,15H2,1H3
InChIKeyZMIWBRWTSXUCLA-UHFFFAOYSA-N
MW459.49 g/mol
LogP4.97
Rot. Bonds3

About (5-methylsulfonyl-2-phenylphenyl)-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(5-methylsulfonyl-2-phenylphenyl)-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 11641139) has the molecular formula C24H20F3NO3S and a molecular weight of 459.49 g/mol. Its IUPAC name is (5-methylsulfonyl-2-phenylphenyl)-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-phenylphenyl)-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID11641139
Molecular FormulaC24H20F3NO3S
Molecular Weight459.49 g/mol
Exact Mass459.11
IUPAC Name(5-methylsulfonyl-2-phenylphenyl)-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccccc2)c(C(=O)N2CCc3cc(C(F)(F)F)ccc3C2)c1
InChIInChI=1S/C24H20F3NO3S/c1-32(30,31)20-9-10-21(16-5-3-2-4-6-16)22(14-20)23(29)28-12-11-17-13-19(24(25,26)27)8-7-18(17)15-28/h2-10,13-14H,11-12,15H2,1H3
InChIKeyZMIWBRWTSXUCLA-UHFFFAOYSA-N
XLogP4.97
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-2-phenylphenyl)-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (5-methylsulfonyl-2-phenylphenyl)-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 11641139) is (5-methylsulfonyl-2-phenylphenyl)-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (5-methylsulfonyl-2-phenylphenyl)-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (5-methylsulfonyl-2-phenylphenyl)-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CS(=O)(=O)c1ccc(-c2ccccc2)c(C(=O)N2CCc3cc(C(F)(F)F)ccc3C2)c1.
What is the InChIKey of (5-methylsulfonyl-2-phenylphenyl)-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is ZMIWBRWTSXUCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO3S/c1-32(30,31)20-9-10-21(16-5-3-2-4-6-16)22(14-20)23(29)28-12-11-17-13-19(24(25,26)27)8-7-18(17)15-28/h2-10,13-14H,11-12,15H2,1H3.
What are the key properties of (5-methylsulfonyl-2-phenylphenyl)-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(5-methylsulfonyl-2-phenylphenyl)-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 459.49 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-phenylphenyl)-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 11641139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).