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

C17H19Cl2F3N2O4S — CID 87330700

IUPAC[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-1-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESO=C1[C@H](Cc2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)CCN1N1CCCCC1
InChIInChI=1S/C17H19Cl2F3N2O4S/c18-14-9-12(28-29(26,27)17(20,21)22)10-15(19)13(14)8-11-4-7-24(16(11)25)23-5-2-1-3-6-23/h9-11H,1-8H2/t11-/m0/s1
InChIKeyFRJRIOPQKBPUBT-NSHDSACASA-N
MW475.32 g/mol
LogP4.01
Rot. Bonds5

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

[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-1-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 87330700) 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-1-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-1-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID87330700
Molecular FormulaC17H19Cl2F3N2O4S
Molecular Weight475.32 g/mol
Exact Mass474.04
IUPAC Name[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-1-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESO=C1[C@H](Cc2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)CCN1N1CCCCC1
InChIInChI=1S/C17H19Cl2F3N2O4S/c18-14-9-12(28-29(26,27)17(20,21)22)10-15(19)13(14)8-11-4-7-24(16(11)25)23-5-2-1-3-6-23/h9-11H,1-8H2/t11-/m0/s1
InChIKeyFRJRIOPQKBPUBT-NSHDSACASA-N
XLogP4.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
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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Related Compounds

[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
CID 141189386
[3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-7-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
CID 76588901
[3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-6-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
CID 76588895
4-[3,5-dichloro-4-[[(3R)-1-morpholin-4-yl-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 66905271
(3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate
CID 10712369
[4-[3-(azepan-1-yl)prop-1-ynyl]-3-chlorophenyl] trifluoromethanesulfonate
CID 22390416
3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-2-one
CID 68648055
3-[[2,6-dichloro-4-(4-methylsulfonylphenyl)phenyl]methyl]-1-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]pyrrolidin-2-one
CID 66905071
3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one
CID 68693048
[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate
CID 58266306
(3R)-3-[(2,6-dichloro-4-methoxyphenyl)methyl]-1-(4-oxocyclohexyl)pyrrolidin-2-one
CID 124561026
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-1-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-1-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate (CID 87330700) is [3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-1-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-1-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-1-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate is O=C1[C@H](Cc2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)CCN1N1CCCCC1.
What is the InChIKey of [3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-1-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is FRJRIOPQKBPUBT-NSHDSACASA-N. The full InChI is InChI=1S/C17H19Cl2F3N2O4S/c18-14-9-12(28-29(26,27)17(20,21)22)10-15(19)13(14)8-11-4-7-24(16(11)25)23-5-2-1-3-6-23/h9-11H,1-8H2/t11-/m0/s1.
What are the key properties of [3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-1-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate?
[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-1-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 475.32 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 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-1-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87330700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).