1,1,1-trifluoro-N-[[1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]methyl]methanesulfonamide

C21H18F4N2O6S — CID 22048345

IUPAC1,1,1-trifluoro-N-[[1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]methyl]methanesulfonamide
SMILESCOc1ccc(F)c(C(=O)c2ncc(CNS(=O)(=O)C(F)(F)F)c3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C21H18F4N2O6S/c1-31-12-4-5-16(22)15(6-12)20(28)19-14-8-18(33-3)17(32-2)7-13(14)11(9-26-19)10-27-34(29,30)21(23,24)25/h4-9,27H,10H2,1-3H3
InChIKeyMHLCDPDJXUKYTR-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.57
Rot. Bonds8

About 1,1,1-trifluoro-N-[[1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]methyl]methanesulfonamide

1,1,1-trifluoro-N-[[1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]methyl]methanesulfonamide (PubChem CID 22048345) has the molecular formula C21H18F4N2O6S and a molecular weight of 502.44 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[[1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[[1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]methyl]methanesulfonamide
PubChem CID22048345
Molecular FormulaC21H18F4N2O6S
Molecular Weight502.44 g/mol
Exact Mass502.08
IUPAC Name1,1,1-trifluoro-N-[[1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]methyl]methanesulfonamide
SMILESCOc1ccc(F)c(C(=O)c2ncc(CNS(=O)(=O)C(F)(F)F)c3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C21H18F4N2O6S/c1-31-12-4-5-16(22)15(6-12)20(28)19-14-8-18(33-3)17(32-2)7-13(14)11(9-26-19)10-27-34(29,30)21(23,24)25/h4-9,27H,10H2,1-3H3
InChIKeyMHLCDPDJXUKYTR-UHFFFAOYSA-N
XLogP3.57
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[[1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]methyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[[1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]methyl]methanesulfonamide (CID 22048345) is 1,1,1-trifluoro-N-[[1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[[1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]methyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[[1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]methyl]methanesulfonamide is COc1ccc(F)c(C(=O)c2ncc(CNS(=O)(=O)C(F)(F)F)c3cc(OC)c(OC)cc23)c1.
What is the InChIKey of 1,1,1-trifluoro-N-[[1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]methyl]methanesulfonamide?
The InChIKey is MHLCDPDJXUKYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O6S/c1-31-12-4-5-16(22)15(6-12)20(28)19-14-8-18(33-3)17(32-2)7-13(14)11(9-26-19)10-27-34(29,30)21(23,24)25/h4-9,27H,10H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-N-[[1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]methyl]methanesulfonamide?
1,1,1-trifluoro-N-[[1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]methyl]methanesulfonamide has a molecular weight of 502.44 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[[1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 22048345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).