[(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate

C21H18F3NO3S — CID 86652293

IUPAC[(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
SMILESCN1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2[C@H](c2ccc3ccccc3c2)C1
InChIInChI=1S/C21H18F3NO3S/c1-25-12-17-11-18(28-29(26,27)21(22,23)24)8-9-19(17)20(13-25)16-7-6-14-4-2-3-5-15(14)10-16/h2-11,20H,12-13H2,1H3/t20-/m0/s1
InChIKeyLJKVKBJGEDCUNB-FQEVSTJZSA-N
MW421.44 g/mol
LogP4.65
Rot. Bonds3

About [(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate

[(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate (PubChem CID 86652293) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is [(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
PubChem CID86652293
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Name[(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
SMILESCN1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2[C@H](c2ccc3ccccc3c2)C1
InChIInChI=1S/C21H18F3NO3S/c1-25-12-17-11-18(28-29(26,27)21(22,23)24)8-9-19(17)20(13-25)16-7-6-14-4-2-3-5-15(14)10-16/h2-11,20H,12-13H2,1H3/t20-/m0/s1
InChIKeyLJKVKBJGEDCUNB-FQEVSTJZSA-N
XLogP4.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate (CID 86652293) is [(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate is CN1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2[C@H](c2ccc3ccccc3c2)C1.
What is the InChIKey of [(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The InChIKey is LJKVKBJGEDCUNB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18F3NO3S/c1-25-12-17-11-18(28-29(26,27)21(22,23)24)8-9-19(17)20(13-25)16-7-6-14-4-2-3-5-15(14)10-16/h2-11,20H,12-13H2,1H3/t20-/m0/s1.
What are the key properties of [(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
[(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 421.44 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86652293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).