[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-1-oxo-2-phenylpropan-2-yl] methanesulfonate

C20H19F6NO4S — CID 57111153

IUPAC[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-1-oxo-2-phenylpropan-2-yl] methanesulfonate
SMILESCC(OS(C)(=O)=O)(C(=O)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C20H19F6NO4S/c1-18(31-32(2,29)30,14-6-4-3-5-7-14)17(28)27-9-8-13-10-15(19(21,22)23)12-16(11-13)20(24,25)26/h3-7,10-12H,8-9H2,1-2H3,(H,27,28)
InChIKeyGBEHSRSENYXJKT-UHFFFAOYSA-N
MW483.43 g/mol
LogP4.27
Rot. Bonds7

About [1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-1-oxo-2-phenylpropan-2-yl] methanesulfonate

[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-1-oxo-2-phenylpropan-2-yl] methanesulfonate (PubChem CID 57111153) has the molecular formula C20H19F6NO4S and a molecular weight of 483.43 g/mol. Its IUPAC name is [1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-1-oxo-2-phenylpropan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-1-oxo-2-phenylpropan-2-yl] methanesulfonate
PubChem CID57111153
Molecular FormulaC20H19F6NO4S
Molecular Weight483.43 g/mol
Exact Mass483.09
IUPAC Name[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-1-oxo-2-phenylpropan-2-yl] methanesulfonate
SMILESCC(OS(C)(=O)=O)(C(=O)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C20H19F6NO4S/c1-18(31-32(2,29)30,14-6-4-3-5-7-14)17(28)27-9-8-13-10-15(19(21,22)23)12-16(11-13)20(24,25)26/h3-7,10-12H,8-9H2,1-2H3,(H,27,28)
InChIKeyGBEHSRSENYXJKT-UHFFFAOYSA-N
XLogP4.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-1-oxo-2-phenylpropan-2-yl] methanesulfonate?
The IUPAC name of [1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-1-oxo-2-phenylpropan-2-yl] methanesulfonate (CID 57111153) is [1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-1-oxo-2-phenylpropan-2-yl] methanesulfonate.
What is the SMILES notation for [1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-1-oxo-2-phenylpropan-2-yl] methanesulfonate?
The canonical SMILES for [1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-1-oxo-2-phenylpropan-2-yl] methanesulfonate is CC(OS(C)(=O)=O)(C(=O)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-1-oxo-2-phenylpropan-2-yl] methanesulfonate?
The InChIKey is GBEHSRSENYXJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6NO4S/c1-18(31-32(2,29)30,14-6-4-3-5-7-14)17(28)27-9-8-13-10-15(19(21,22)23)12-16(11-13)20(24,25)26/h3-7,10-12H,8-9H2,1-2H3,(H,27,28).
What are the key properties of [1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-1-oxo-2-phenylpropan-2-yl] methanesulfonate?
[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-1-oxo-2-phenylpropan-2-yl] methanesulfonate has a molecular weight of 483.43 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-1-oxo-2-phenylpropan-2-yl] methanesulfonate is sourced from PubChem (CID 57111153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).