[[(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate

C20H24FNO3S — CID 46780732

IUPAC[[(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate
SMILES[2H]C([2H])(OS(C)(=O)=O)[C@@H]1CN(Cc2ccccc2)C([2H])([2H])C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H24FNO3S/c1-26(23,24)25-15-18-14-22(13-16-5-3-2-4-6-16)12-11-20(18)17-7-9-19(21)10-8-17/h2-10,18,20H,11-15H2,1H3/t18-,20-/m0/s1/i12D2,15D2
InChIKeyADWQMOLEYNRWBF-WGBHLSGRSA-N
MW381.51 g/mol
LogP3.41
Rot. Bonds6

About [[(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate

[[(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate (PubChem CID 46780732) has the molecular formula C20H24FNO3S and a molecular weight of 381.51 g/mol. Its IUPAC name is [[(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate.

Molecular Properties

Compound Name[[(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate
PubChem CID46780732
Molecular FormulaC20H24FNO3S
Molecular Weight381.51 g/mol
Exact Mass381.17
IUPAC Name[[(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate
SMILES[2H]C([2H])(OS(C)(=O)=O)[C@@H]1CN(Cc2ccccc2)C([2H])([2H])C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H24FNO3S/c1-26(23,24)25-15-18-14-22(13-16-5-3-2-4-6-16)12-11-20(18)17-7-9-19(21)10-8-17/h2-10,18,20H,11-15H2,1H3/t18-,20-/m0/s1/i12D2,15D2
InChIKeyADWQMOLEYNRWBF-WGBHLSGRSA-N
XLogP3.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [[(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate
CID 11188086
1-benzyl-3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 42863539
(1R)-1-[(3R,4S)-1-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 67131561
[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate
CID 11371944
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
[(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate
CID 101250953
(3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine
CID 10447515
4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide
CID 50982110
1-[4-[(3R,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]phenyl]ethanone
CID 134951863
(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate
CID 87063934
(3R)-3-(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 99943201
(3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine
CID 70364796

Frequently Asked Questions

What is the IUPAC name of [[(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate?
The IUPAC name of [[(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate (CID 46780732) is [[(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate.
What is the SMILES notation for [[(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate?
The canonical SMILES for [[(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate is [2H]C([2H])(OS(C)(=O)=O)[C@@H]1CN(Cc2ccccc2)C([2H])([2H])C[C@H]1c1ccc(F)cc1.
What is the InChIKey of [[(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate?
The InChIKey is ADWQMOLEYNRWBF-WGBHLSGRSA-N. The full InChI is InChI=1S/C20H24FNO3S/c1-26(23,24)25-15-18-14-22(13-16-5-3-2-4-6-16)12-11-20(18)17-7-9-19(21)10-8-17/h2-10,18,20H,11-15H2,1H3/t18-,20-/m0/s1/i12D2,15D2.
What are the key properties of [[(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate?
[[(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate has a molecular weight of 381.51 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate is sourced from PubChem (CID 46780732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).