4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one

C22H20F3NO4S — CID 118023048

IUPAC4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C22H20F3NO4S/c1-26-11-19(17-9-14(22(23,24)25)5-7-16(17)21(26)27)18-10-15(31(2,28)29)6-8-20(18)30-12-13-3-4-13/h5-11,13H,3-4,12H2,1-2H3
InChIKeyFVZMZBYEWQNJTG-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.42
Rot. Bonds5

About 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one

4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one (PubChem CID 118023048) has the molecular formula C22H20F3NO4S and a molecular weight of 451.47 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one
PubChem CID118023048
Molecular FormulaC22H20F3NO4S
Molecular Weight451.47 g/mol
Exact Mass451.11
IUPAC Name4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C22H20F3NO4S/c1-26-11-19(17-9-14(22(23,24)25)5-7-16(17)21(26)27)18-10-15(31(2,28)29)6-8-20(18)30-12-13-3-4-13/h5-11,13H,3-4,12H2,1-2H3
InChIKeyFVZMZBYEWQNJTG-UHFFFAOYSA-N
XLogP4.42
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Trotabresib
CID 118021883
(6-(Methylsulfonyl)spiro[chroman-2,4''-piperidine]-1''-yl)(4-(trifluoromethyl)phenyl)methanone
CID 44583354
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(5-(trifluoromethyl)isoindolin-2-yl)methanone
CID 11540267
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(5-phenylisoindolin-2-yl)methanone
CID 11569401
Methanone, (1,3-dihydro-5-(tetrahydro-2H-pyran-4-yl)-2H-isoindol-2-yl)(5-(methylsulfonyl)-2-((1S)-2,2,2-trifluoro-1-methylethoxy)phenyl)-
CID 11641798
(2-isopropoxy-5-(methylsulfonyl)phenyl)(5-(tetrahydro-2H-pyran-4-yl)isoindolin-2-yl)methanone
CID 11647944
(5-(methylsulfonyl)-2-((S)-1,1,1-trifluoropropan-2-yloxy)phenyl)(5-(tetrahydro-2H-pyran-2-yl)isoindolin-2-yl)methanone
CID 53322576
(5-(methylsulfonyl)-2-(3,3,3-trifluoropropoxy)phenyl)(5-(tetrahydro-2H-pyran-4-yl)isoindolin-2-yl)methanone
CID 53325154
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone
CID 156013408
(S)-(4-methylisoindolin-2-yl)(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)methanone
CID 53326451
US10023592, Example 90
CID 118021461
US10023592, Example 186
CID 118021487

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one (CID 118023048) is 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one?
The InChIKey is FVZMZBYEWQNJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4S/c1-26-11-19(17-9-14(22(23,24)25)5-7-16(17)21(26)27)18-10-15(31(2,28)29)6-8-20(18)30-12-13-3-4-13/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one?
4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one has a molecular weight of 451.47 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 118023048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).