[3,5-dichloro-4-[(4-hydroxypiperidin-1-yl)-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate

C17H19Cl2F3N2O5S — CID 87198343

IUPAC[3,5-dichloro-4-[(4-hydroxypiperidin-1-yl)-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate
SMILESO=C1NCCC1C(c1c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc1Cl)N1CCC(O)CC1
InChIInChI=1S/C17H19Cl2F3N2O5S/c18-12-7-10(29-30(27,28)17(20,21)22)8-13(19)14(12)15(11-1-4-23-16(11)26)24-5-2-9(25)3-6-24/h7-9,11,15,25H,1-6H2,(H,23,26)
InChIKeyAMFROLUNMVFTED-UHFFFAOYSA-N
MW491.32 g/mol
LogP2.86
Rot. Bonds5

About [3,5-dichloro-4-[(4-hydroxypiperidin-1-yl)-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate

[3,5-dichloro-4-[(4-hydroxypiperidin-1-yl)-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate (PubChem CID 87198343) has the molecular formula C17H19Cl2F3N2O5S and a molecular weight of 491.32 g/mol. Its IUPAC name is [3,5-dichloro-4-[(4-hydroxypiperidin-1-yl)-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dichloro-4-[(4-hydroxypiperidin-1-yl)-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate
PubChem CID87198343
Molecular FormulaC17H19Cl2F3N2O5S
Molecular Weight491.32 g/mol
Exact Mass490.03
IUPAC Name[3,5-dichloro-4-[(4-hydroxypiperidin-1-yl)-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate
SMILESO=C1NCCC1C(c1c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc1Cl)N1CCC(O)CC1
InChIInChI=1S/C17H19Cl2F3N2O5S/c18-12-7-10(29-30(27,28)17(20,21)22)8-13(19)14(12)15(11-1-4-23-16(11)26)24-5-2-9(25)3-6-24/h7-9,11,15,25H,1-6H2,(H,23,26)
InChIKeyAMFROLUNMVFTED-UHFFFAOYSA-N
XLogP2.86
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.32
LogP ≤ 52.86
H-Bond Donors ≤ 52
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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Related Compounds

[3,5-dichloro-4-[morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate
CID 87198342
[3,5-dichloro-4-[(R)-(2-oxopyrrolidin-3-yl)-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]methyl]phenyl] trifluoromethanesulfonate
CID 87198234
[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
CID 141189386
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
(3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate
CID 10712369
[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-1-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
CID 87330700
(3S)-3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 90047014
1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394334
(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-4-ol
CID 43394316
(6-chloro-2-benzofuran-5-yl) trifluoromethanesulfonate
CID 135240798
tert-butyl (10bR)-7-chloro-6-oxo-9-(trifluoromethylsulfonyloxy)-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate
CID 87541126

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[(4-hydroxypiperidin-1-yl)-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dichloro-4-[(4-hydroxypiperidin-1-yl)-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate (CID 87198343) is [3,5-dichloro-4-[(4-hydroxypiperidin-1-yl)-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dichloro-4-[(4-hydroxypiperidin-1-yl)-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dichloro-4-[(4-hydroxypiperidin-1-yl)-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate is O=C1NCCC1C(c1c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc1Cl)N1CCC(O)CC1.
What is the InChIKey of [3,5-dichloro-4-[(4-hydroxypiperidin-1-yl)-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is AMFROLUNMVFTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2F3N2O5S/c18-12-7-10(29-30(27,28)17(20,21)22)8-13(19)14(12)15(11-1-4-23-16(11)26)24-5-2-9(25)3-6-24/h7-9,11,15,25H,1-6H2,(H,23,26).
What are the key properties of [3,5-dichloro-4-[(4-hydroxypiperidin-1-yl)-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate?
[3,5-dichloro-4-[(4-hydroxypiperidin-1-yl)-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 491.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[(4-hydroxypiperidin-1-yl)-(2-oxopyrrolidin-3-yl)methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87198343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).