2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

C32H28F4N2O4S — CID 59585903

IUPAC2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N3CCc4c(ccc(C)c4NC(=O)Cc4ccc(C(F)(F)F)c(F)c4)C3)cc2)cc1
InChIInChI=1S/C32H28F4N2O4S/c1-20-3-5-24-19-38(43(40,41)26-12-8-23(9-13-26)22-6-10-25(42-2)11-7-22)16-15-27(24)31(20)37-30(39)18-21-4-14-28(29(33)17-21)32(34,35)36/h3-14,17H,15-16,18-19H2,1-2H3,(H,37,39)
InChIKeyDXEDDGHESBODTK-UHFFFAOYSA-N
MW612.65 g/mol
LogP6.76
Rot. Bonds7

About 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (PubChem CID 59585903) has the molecular formula C32H28F4N2O4S and a molecular weight of 612.65 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
PubChem CID59585903
Molecular FormulaC32H28F4N2O4S
Molecular Weight612.65 g/mol
Exact Mass612.17
IUPAC Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N3CCc4c(ccc(C)c4NC(=O)Cc4ccc(C(F)(F)F)c(F)c4)C3)cc2)cc1
InChIInChI=1S/C32H28F4N2O4S/c1-20-3-5-24-19-38(43(40,41)26-12-8-23(9-13-26)22-6-10-25(42-2)11-7-22)16-15-27(24)31(20)37-30(39)18-21-4-14-28(29(33)17-21)32(34,35)36/h3-14,17H,15-16,18-19H2,1-2H3,(H,37,39)
InChIKeyDXEDDGHESBODTK-UHFFFAOYSA-N
XLogP6.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (CID 59585903) is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is COc1ccc(-c2ccc(S(=O)(=O)N3CCc4c(ccc(C)c4NC(=O)Cc4ccc(C(F)(F)F)c(F)c4)C3)cc2)cc1.
What is the InChIKey of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The InChIKey is DXEDDGHESBODTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F4N2O4S/c1-20-3-5-24-19-38(43(40,41)26-12-8-23(9-13-26)22-6-10-25(42-2)11-7-22)16-15-27(24)31(20)37-30(39)18-21-4-14-28(29(33)17-21)32(34,35)36/h3-14,17H,15-16,18-19H2,1-2H3,(H,37,39).
What are the key properties of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide has a molecular weight of 612.65 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is sourced from PubChem (CID 59585903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).