[4-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl] trifluoromethanesulfonate

C21H25F3N2O5S — CID 15462452

IUPAC[4-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl] trifluoromethanesulfonate
SMILESO=C(NCCCCC1CCCCC1)c1coc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C21H25F3N2O5S/c22-21(23,24)32(28,29)31-17-11-9-16(10-12-17)20-26-18(14-30-20)19(27)25-13-5-4-8-15-6-2-1-3-7-15/h9-12,14-15H,1-8,13H2,(H,25,27)
InChIKeyPYVGESPQIZKNNO-UHFFFAOYSA-N
MW474.50 g/mol
LogP5.05
Rot. Bonds9

About [4-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl] trifluoromethanesulfonate

[4-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 15462452) has the molecular formula C21H25F3N2O5S and a molecular weight of 474.50 g/mol. Its IUPAC name is [4-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID15462452
Molecular FormulaC21H25F3N2O5S
Molecular Weight474.50 g/mol
Exact Mass474.14
IUPAC Name[4-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl] trifluoromethanesulfonate
SMILESO=C(NCCCCC1CCCCC1)c1coc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C21H25F3N2O5S/c22-21(23,24)32(28,29)31-17-11-9-16(10-12-17)20-26-18(14-30-20)19(27)25-13-5-4-8-15-6-2-1-3-7-15/h9-12,14-15H,1-8,13H2,(H,25,27)
InChIKeyPYVGESPQIZKNNO-UHFFFAOYSA-N
XLogP5.05
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [4-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl] trifluoromethanesulfonate (CID 15462452) is [4-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl] trifluoromethanesulfonate is O=C(NCCCCC1CCCCC1)c1coc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)n1.
What is the InChIKey of [4-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is PYVGESPQIZKNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O5S/c22-21(23,24)32(28,29)31-17-11-9-16(10-12-17)20-26-18(14-30-20)19(27)25-13-5-4-8-15-6-2-1-3-7-15/h9-12,14-15H,1-8,13H2,(H,25,27).
What are the key properties of [4-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl] trifluoromethanesulfonate?
[4-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 474.50 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 15462452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).