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

C22H21F3N2O3S — CID 118074139

IUPAC4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2NCC2CC2)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C22H21F3N2O3S/c1-27-12-19(17-9-14(22(23,24)25)5-7-16(17)21(27)28)18-10-15(31(2,29)30)6-8-20(18)26-11-13-3-4-13/h5-10,12-13,26H,3-4,11H2,1-2H3
InChIKeyMPCRBWINITVCFT-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.45
Rot. Bonds5

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

4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one (PubChem CID 118074139) has the molecular formula C22H21F3N2O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one
PubChem CID118074139
Molecular FormulaC22H21F3N2O3S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC Name4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2NCC2CC2)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C22H21F3N2O3S/c1-27-12-19(17-9-14(22(23,24)25)5-7-16(17)21(27)28)18-10-15(31(2,29)30)6-8-20(18)26-11-13-3-4-13/h5-10,12-13,26H,3-4,11H2,1-2H3
InChIKeyMPCRBWINITVCFT-UHFFFAOYSA-N
XLogP4.45
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one?
The IUPAC name of 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one (CID 118074139) is 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one.
What is the SMILES notation for 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one?
The canonical SMILES for 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2NCC2CC2)c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one?
The InChIKey is MPCRBWINITVCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3S/c1-27-12-19(17-9-14(22(23,24)25)5-7-16(17)21(27)28)18-10-15(31(2,29)30)6-8-20(18)26-11-13-3-4-13/h5-10,12-13,26H,3-4,11H2,1-2H3.
What are the key properties of 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one?
4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one has a molecular weight of 450.48 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 118074139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).