[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl] trifluoromethanesulfonate

C23H23F3N2O4S — CID 126594089

IUPAC[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl] trifluoromethanesulfonate
SMILESCc1cc2nccc(OS(=O)(=O)C(F)(F)F)c2c(C)c1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C23H23F3N2O4S/c1-15-13-19-22(20(7-8-27-19)32-33(29,30)23(24,25)26)16(2)21(15)18-5-3-17(4-6-18)14-28-9-11-31-12-10-28/h3-8,13H,9-12,14H2,1-2H3
InChIKeyLWOYJFXKLQBUSL-UHFFFAOYSA-N
MW480.51 g/mol
LogP4.58
Rot. Bonds5

About [5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl] trifluoromethanesulfonate

[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl] trifluoromethanesulfonate (PubChem CID 126594089) has the molecular formula C23H23F3N2O4S and a molecular weight of 480.51 g/mol. Its IUPAC name is [5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl] trifluoromethanesulfonate
PubChem CID126594089
Molecular FormulaC23H23F3N2O4S
Molecular Weight480.51 g/mol
Exact Mass480.13
IUPAC Name[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl] trifluoromethanesulfonate
SMILESCc1cc2nccc(OS(=O)(=O)C(F)(F)F)c2c(C)c1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C23H23F3N2O4S/c1-15-13-19-22(20(7-8-27-19)32-33(29,30)23(24,25)26)16(2)21(15)18-5-3-17(4-6-18)14-28-9-11-31-12-10-28/h3-8,13H,9-12,14H2,1-2H3
InChIKeyLWOYJFXKLQBUSL-UHFFFAOYSA-N
XLogP4.58
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl] trifluoromethanesulfonate (CID 126594089) is [5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl] trifluoromethanesulfonate is Cc1cc2nccc(OS(=O)(=O)C(F)(F)F)c2c(C)c1-c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of [5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl] trifluoromethanesulfonate?
The InChIKey is LWOYJFXKLQBUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4S/c1-15-13-19-22(20(7-8-27-19)32-33(29,30)23(24,25)26)16(2)21(15)18-5-3-17(4-6-18)14-28-9-11-31-12-10-28/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of [5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl] trifluoromethanesulfonate?
[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl] trifluoromethanesulfonate has a molecular weight of 480.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 126594089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).