[6-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-3-pyridinyl] trifluoromethanesulfonate

C23H23F3N2O4S — CID 59393691

IUPAC[6-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-3-pyridinyl] trifluoromethanesulfonate
SMILESCC(C)C(C)(c1ccc(OCc2ccccn2)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C23H23F3N2O4S/c1-16(2)22(3,21-12-11-20(14-28-21)32-33(29,30)23(24,25)26)17-7-9-19(10-8-17)31-15-18-6-4-5-13-27-18/h4-14,16H,15H2,1-3H3
InChIKeyJMFJDYOGTBKMGT-UHFFFAOYSA-N
MW480.51 g/mol
LogP5.25
Rot. Bonds8

About [6-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-3-pyridinyl] trifluoromethanesulfonate

[6-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-3-pyridinyl] trifluoromethanesulfonate (PubChem CID 59393691) has the molecular formula C23H23F3N2O4S and a molecular weight of 480.51 g/mol. Its IUPAC name is [6-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-3-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-3-pyridinyl] trifluoromethanesulfonate
PubChem CID59393691
Molecular FormulaC23H23F3N2O4S
Molecular Weight480.51 g/mol
Exact Mass480.13
IUPAC Name[6-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-3-pyridinyl] trifluoromethanesulfonate
SMILESCC(C)C(C)(c1ccc(OCc2ccccn2)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C23H23F3N2O4S/c1-16(2)22(3,21-12-11-20(14-28-21)32-33(29,30)23(24,25)26)17-7-9-19(10-8-17)31-15-18-6-4-5-13-27-18/h4-14,16H,15H2,1-3H3
InChIKeyJMFJDYOGTBKMGT-UHFFFAOYSA-N
XLogP5.25
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 55.25
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 [6-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [6-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-3-pyridinyl] trifluoromethanesulfonate (CID 59393691) is [6-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-3-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [6-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-3-pyridinyl] trifluoromethanesulfonate is CC(C)C(C)(c1ccc(OCc2ccccn2)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cn1.
What is the InChIKey of [6-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
The InChIKey is JMFJDYOGTBKMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4S/c1-16(2)22(3,21-12-11-20(14-28-21)32-33(29,30)23(24,25)26)17-7-9-19(10-8-17)31-15-18-6-4-5-13-27-18/h4-14,16H,15H2,1-3H3.
What are the key properties of [6-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
[6-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-3-pyridinyl] trifluoromethanesulfonate has a molecular weight of 480.51 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-3-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 59393691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).