[6-(1-benzylpiperidin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate

C23H22F3NO3S — CID 18365265

IUPAC[6-(1-benzylpiperidin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(C3CCN(Cc4ccccc4)CC3)ccc2c1)C(F)(F)F
InChIInChI=1S/C23H22F3NO3S/c24-23(25,26)31(28,29)30-22-9-8-20-14-19(6-7-21(20)15-22)18-10-12-27(13-11-18)16-17-4-2-1-3-5-17/h1-9,14-15,18H,10-13,16H2
InChIKeyPXQMVVUBICGYCP-UHFFFAOYSA-N
MW449.49 g/mol
LogP5.45
Rot. Bonds5

About [6-(1-benzylpiperidin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate

[6-(1-benzylpiperidin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 18365265) has the molecular formula C23H22F3NO3S and a molecular weight of 449.49 g/mol. Its IUPAC name is [6-(1-benzylpiperidin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(1-benzylpiperidin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID18365265
Molecular FormulaC23H22F3NO3S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name[6-(1-benzylpiperidin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(C3CCN(Cc4ccccc4)CC3)ccc2c1)C(F)(F)F
InChIInChI=1S/C23H22F3NO3S/c24-23(25,26)31(28,29)30-22-9-8-20-14-19(6-7-21(20)15-22)18-10-12-27(13-11-18)16-17-4-2-1-3-5-17/h1-9,14-15,18H,10-13,16H2
InChIKeyPXQMVVUBICGYCP-UHFFFAOYSA-N
XLogP5.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 55.45
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 [6-(1-benzylpiperidin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(1-benzylpiperidin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate (CID 18365265) is [6-(1-benzylpiperidin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(1-benzylpiperidin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(1-benzylpiperidin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2cc(C3CCN(Cc4ccccc4)CC3)ccc2c1)C(F)(F)F.
What is the InChIKey of [6-(1-benzylpiperidin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is PXQMVVUBICGYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3S/c24-23(25,26)31(28,29)30-22-9-8-20-14-19(6-7-21(20)15-22)18-10-12-27(13-11-18)16-17-4-2-1-3-5-17/h1-9,14-15,18H,10-13,16H2.
What are the key properties of [6-(1-benzylpiperidin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
[6-(1-benzylpiperidin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 449.49 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1-benzylpiperidin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18365265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).