[3,5-dichloro-4-[morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate

C16H17Cl2F3N2O5S — CID 87198342

IUPAC[3,5-dichloro-4-[morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate
SMILESO=C1NCCC1C(c1c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc1Cl)N1CCOCC1
InChIInChI=1S/C16H17Cl2F3N2O5S/c17-11-7-9(28-29(25,26)16(19,20)21)8-12(18)13(11)14(10-1-2-22-15(10)24)23-3-5-27-6-4-23/h7-8,10,14H,1-6H2,(H,22,24)
InChIKeyNRTUDQPGXLXOQE-UHFFFAOYSA-N
MW477.29 g/mol
LogP2.73
Rot. Bonds5

About [3,5-dichloro-4-[morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate

[3,5-dichloro-4-[morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate (PubChem CID 87198342) has the molecular formula C16H17Cl2F3N2O5S and a molecular weight of 477.29 g/mol. Its IUPAC name is [3,5-dichloro-4-[morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dichloro-4-[morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate
PubChem CID87198342
Molecular FormulaC16H17Cl2F3N2O5S
Molecular Weight477.29 g/mol
Exact Mass476.02
IUPAC Name[3,5-dichloro-4-[morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate
SMILESO=C1NCCC1C(c1c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc1Cl)N1CCOCC1
InChIInChI=1S/C16H17Cl2F3N2O5S/c17-11-7-9(28-29(25,26)16(19,20)21)8-12(18)13(11)14(10-1-2-22-15(10)24)23-3-5-27-6-4-23/h7-8,10,14H,1-6H2,(H,22,24)
InChIKeyNRTUDQPGXLXOQE-UHFFFAOYSA-N
XLogP2.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dichloro-4-[morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate (CID 87198342) is [3,5-dichloro-4-[morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dichloro-4-[morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dichloro-4-[morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate is O=C1NCCC1C(c1c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc1Cl)N1CCOCC1.
What is the InChIKey of [3,5-dichloro-4-[morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is NRTUDQPGXLXOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2F3N2O5S/c17-11-7-9(28-29(25,26)16(19,20)21)8-12(18)13(11)14(10-1-2-22-15(10)24)23-3-5-27-6-4-23/h7-8,10,14H,1-6H2,(H,22,24).
What are the key properties of [3,5-dichloro-4-[morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate?
[3,5-dichloro-4-[morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 477.29 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87198342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).