N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C20H19F6N3O4S — CID 16730996

About N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 16730996) has the molecular formula C20H19F6N3O4S and a molecular weight of 511.44 g/mol. Its IUPAC name is N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 16730996
• Molecular Formula: C20H19F6N3O4S
• Molecular Weight: 511.44 g/mol
• Exact Mass: 511.10
• IUPAC Name: N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CS(=O)(=O)NCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2S.C2HF3O2/c1-27(25,26)23-11-12-7-8-15-13(9-12)10-17(18(19,20)21,24-16(15)22)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-9,23H,10-11H2,1H3,(H2,22,24);(H,6,7)
• InChIKey: UMTXFOGGWYZSOA-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 121.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.44
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 16730996) is N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is UMTXFOGGWYZSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2S.C2HF3O2/c1-27(25,26)23-11-12-7-8-15-13(9-12)10-17(18(19,20)21,24-16(15)22)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-9,23H,10-11H2,1H3,(H2,22,24);(H,6,7).

What are the key properties of N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 511.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16730996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).