[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate

C17H19Cl2F3N2O4S — CID 141189386

IUPAC[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESO=C1[C@H](Cc2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)CCN1C1CCNCC1
InChIInChI=1S/C17H19Cl2F3N2O4S/c18-14-8-12(28-29(26,27)17(20,21)22)9-15(19)13(14)7-10-3-6-24(16(10)25)11-1-4-23-5-2-11/h8-11,23H,1-7H2/t10-/m0/s1
InChIKeyCOTWEABOCKQJNV-JTQLQIEISA-N
MW475.32 g/mol
LogP3.36
Rot. Bonds5

About [3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate

[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 141189386) has the molecular formula C17H19Cl2F3N2O4S and a molecular weight of 475.32 g/mol. Its IUPAC name is [3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID141189386
Molecular FormulaC17H19Cl2F3N2O4S
Molecular Weight475.32 g/mol
Exact Mass474.04
IUPAC Name[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESO=C1[C@H](Cc2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)CCN1C1CCNCC1
InChIInChI=1S/C17H19Cl2F3N2O4S/c18-14-8-12(28-29(26,27)17(20,21)22)9-15(19)13(14)7-10-3-6-24(16(10)25)11-1-4-23-5-2-11/h8-11,23H,1-7H2/t10-/m0/s1
InChIKeyCOTWEABOCKQJNV-JTQLQIEISA-N
XLogP3.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate (CID 141189386) is [3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate is O=C1[C@H](Cc2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)CCN1C1CCNCC1.
What is the InChIKey of [3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is COTWEABOCKQJNV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19Cl2F3N2O4S/c18-14-8-12(28-29(26,27)17(20,21)22)9-15(19)13(14)7-10-3-6-24(16(10)25)11-1-4-23-5-2-11/h8-11,23H,1-7H2/t10-/m0/s1.
What are the key properties of [3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate?
[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 475.32 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 141189386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).