[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate

C20H17F6N3O4S — CID 57450052

IUPAC[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)N(Cc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N)OC(=O)C(F)(F)F
InChIInChI=1S/C20H17F6N3O4S/c1-34(31,32)29(33-17(30)19(21,22)23)11-12-7-8-15-13(9-12)10-18(20(24,25)26,28-16(15)27)14-5-3-2-4-6-14/h2-9H,10-11H2,1H3,(H2,27,28)
InChIKeyFNOKINVSYRCXIA-UHFFFAOYSA-N
MW509.43 g/mol
LogP3.19
Rot. Bonds5

About [[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate

[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 57450052) has the molecular formula C20H17F6N3O4S and a molecular weight of 509.43 g/mol. Its IUPAC name is [[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate
PubChem CID57450052
Molecular FormulaC20H17F6N3O4S
Molecular Weight509.43 g/mol
Exact Mass509.08
IUPAC Name[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)N(Cc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N)OC(=O)C(F)(F)F
InChIInChI=1S/C20H17F6N3O4S/c1-34(31,32)29(33-17(30)19(21,22)23)11-12-7-8-15-13(9-12)10-18(20(24,25)26,28-16(15)27)14-5-3-2-4-6-14/h2-9H,10-11H2,1H3,(H2,27,28)
InChIKeyFNOKINVSYRCXIA-UHFFFAOYSA-N
XLogP3.19
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate (CID 57450052) is [[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate is CS(=O)(=O)N(Cc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N)OC(=O)C(F)(F)F.
What is the InChIKey of [[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate?
The InChIKey is FNOKINVSYRCXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N3O4S/c1-34(31,32)29(33-17(30)19(21,22)23)11-12-7-8-15-13(9-12)10-18(20(24,25)26,28-16(15)27)14-5-3-2-4-6-14/h2-9H,10-11H2,1H3,(H2,27,28).
What are the key properties of [[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate?
[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 509.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57450052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).