(5-methoxy-3-phenyl-1,6-naphthyridin-2-yl) trifluoromethanesulfonate

C16H11F3N2O4S — CID 58524749

IUPAC(5-methoxy-3-phenyl-1,6-naphthyridin-2-yl) trifluoromethanesulfonate
SMILESCOc1nccc2nc(OS(=O)(=O)C(F)(F)F)c(-c3ccccc3)cc12
InChIInChI=1S/C16H11F3N2O4S/c1-24-14-12-9-11(10-5-3-2-4-6-10)15(21-13(12)7-8-20-14)25-26(22,23)16(17,18)19/h2-9H,1H3
InChIKeyHSZSLTRKFNCIQL-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.53
Rot. Bonds4

About (5-methoxy-3-phenyl-1,6-naphthyridin-2-yl) trifluoromethanesulfonate

(5-methoxy-3-phenyl-1,6-naphthyridin-2-yl) trifluoromethanesulfonate (PubChem CID 58524749) has the molecular formula C16H11F3N2O4S and a molecular weight of 384.34 g/mol. Its IUPAC name is (5-methoxy-3-phenyl-1,6-naphthyridin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-methoxy-3-phenyl-1,6-naphthyridin-2-yl) trifluoromethanesulfonate
PubChem CID58524749
Molecular FormulaC16H11F3N2O4S
Molecular Weight384.34 g/mol
Exact Mass384.04
IUPAC Name(5-methoxy-3-phenyl-1,6-naphthyridin-2-yl) trifluoromethanesulfonate
SMILESCOc1nccc2nc(OS(=O)(=O)C(F)(F)F)c(-c3ccccc3)cc12
InChIInChI=1S/C16H11F3N2O4S/c1-24-14-12-9-11(10-5-3-2-4-6-10)15(21-13(12)7-8-20-14)25-26(22,23)16(17,18)19/h2-9H,1H3
InChIKeyHSZSLTRKFNCIQL-UHFFFAOYSA-N
XLogP3.53
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.53
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-methoxy-3-phenyl-1,6-naphthyridin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (5-methoxy-3-phenyl-1,6-naphthyridin-2-yl) trifluoromethanesulfonate (CID 58524749) is (5-methoxy-3-phenyl-1,6-naphthyridin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-methoxy-3-phenyl-1,6-naphthyridin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-methoxy-3-phenyl-1,6-naphthyridin-2-yl) trifluoromethanesulfonate is COc1nccc2nc(OS(=O)(=O)C(F)(F)F)c(-c3ccccc3)cc12.
What is the InChIKey of (5-methoxy-3-phenyl-1,6-naphthyridin-2-yl) trifluoromethanesulfonate?
The InChIKey is HSZSLTRKFNCIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O4S/c1-24-14-12-9-11(10-5-3-2-4-6-10)15(21-13(12)7-8-20-14)25-26(22,23)16(17,18)19/h2-9H,1H3.
What are the key properties of (5-methoxy-3-phenyl-1,6-naphthyridin-2-yl) trifluoromethanesulfonate?
(5-methoxy-3-phenyl-1,6-naphthyridin-2-yl) trifluoromethanesulfonate has a molecular weight of 384.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-3-phenyl-1,6-naphthyridin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 58524749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).