[6-[1-[4-(5-methoxy-3-pyridinyl)phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate

C23H23F3N2O4S — CID 59393707

IUPAC[6-[1-[4-(5-methoxy-3-pyridinyl)phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate
SMILESCOc1cncc(-c2ccc(C(c3ccc(OS(=O)(=O)C(F)(F)F)cn3)C(C)(C)C)cc2)c1
InChIInChI=1S/C23H23F3N2O4S/c1-22(2,3)21(20-10-9-18(14-28-20)32-33(29,30)23(24,25)26)16-7-5-15(6-8-16)17-11-19(31-4)13-27-12-17/h5-14,21H,1-4H3
InChIKeyCSWBMDJGJHOMSG-UHFFFAOYSA-N
MW480.51 g/mol
LogP5.56
Rot. Bonds6

About [6-[1-[4-(5-methoxy-3-pyridinyl)phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate

[6-[1-[4-(5-methoxy-3-pyridinyl)phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate (PubChem CID 59393707) has the molecular formula C23H23F3N2O4S and a molecular weight of 480.51 g/mol. Its IUPAC name is [6-[1-[4-(5-methoxy-3-pyridinyl)phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[1-[4-(5-methoxy-3-pyridinyl)phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate
PubChem CID59393707
Molecular FormulaC23H23F3N2O4S
Molecular Weight480.51 g/mol
Exact Mass480.13
IUPAC Name[6-[1-[4-(5-methoxy-3-pyridinyl)phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate
SMILESCOc1cncc(-c2ccc(C(c3ccc(OS(=O)(=O)C(F)(F)F)cn3)C(C)(C)C)cc2)c1
InChIInChI=1S/C23H23F3N2O4S/c1-22(2,3)21(20-10-9-18(14-28-20)32-33(29,30)23(24,25)26)16-7-5-15(6-8-16)17-11-19(31-4)13-27-12-17/h5-14,21H,1-4H3
InChIKeyCSWBMDJGJHOMSG-UHFFFAOYSA-N
XLogP5.56
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 55.56
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-[1-[4-(5-methoxy-3-pyridinyl)phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [6-[1-[4-(5-methoxy-3-pyridinyl)phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate (CID 59393707) is [6-[1-[4-(5-methoxy-3-pyridinyl)phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[1-[4-(5-methoxy-3-pyridinyl)phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [6-[1-[4-(5-methoxy-3-pyridinyl)phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate is COc1cncc(-c2ccc(C(c3ccc(OS(=O)(=O)C(F)(F)F)cn3)C(C)(C)C)cc2)c1.
What is the InChIKey of [6-[1-[4-(5-methoxy-3-pyridinyl)phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate?
The InChIKey is CSWBMDJGJHOMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4S/c1-22(2,3)21(20-10-9-18(14-28-20)32-33(29,30)23(24,25)26)16-7-5-15(6-8-16)17-11-19(31-4)13-27-12-17/h5-14,21H,1-4H3.
What are the key properties of [6-[1-[4-(5-methoxy-3-pyridinyl)phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate?
[6-[1-[4-(5-methoxy-3-pyridinyl)phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate has a molecular weight of 480.51 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[4-(5-methoxy-3-pyridinyl)phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 59393707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).