[3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]phenyl] trifluoromethanesulfonate

C20H22F3NO3S — CID 10251160

IUPAC[3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1)C(F)(F)F
InChIInChI=1S/C20H22F3NO3S/c21-20(22,23)28(25,26)27-19-10-4-8-17(14-19)18-9-5-12-24(15-18)13-11-16-6-2-1-3-7-16/h1-4,6-8,10,14,18H,5,9,11-13,15H2/t18-/m1/s1
InChIKeyGHZCAYNGRYIDPW-GOSISDBHSA-N
MW413.46 g/mol
LogP4.34
Rot. Bonds6

About [3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]phenyl] trifluoromethanesulfonate

[3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]phenyl] trifluoromethanesulfonate (PubChem CID 10251160) has the molecular formula C20H22F3NO3S and a molecular weight of 413.46 g/mol. Its IUPAC name is [3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]phenyl] trifluoromethanesulfonate
PubChem CID10251160
Molecular FormulaC20H22F3NO3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name[3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1)C(F)(F)F
InChIInChI=1S/C20H22F3NO3S/c21-20(22,23)28(25,26)27-19-10-4-8-17(14-19)18-9-5-12-24(15-18)13-11-16-6-2-1-3-7-16/h1-4,6-8,10,14,18H,5,9,11-13,15H2/t18-/m1/s1
InChIKeyGHZCAYNGRYIDPW-GOSISDBHSA-N
XLogP4.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.34
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 [3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]phenyl] trifluoromethanesulfonate (CID 10251160) is [3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1)C(F)(F)F.
What is the InChIKey of [3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is GHZCAYNGRYIDPW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22F3NO3S/c21-20(22,23)28(25,26)27-19-10-4-8-17(14-19)18-9-5-12-24(15-18)13-11-16-6-2-1-3-7-16/h1-4,6-8,10,14,18H,5,9,11-13,15H2/t18-/m1/s1.
What are the key properties of [3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]phenyl] trifluoromethanesulfonate?
[3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 413.46 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10251160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).