(3S)-2,2,4,5,5-pentadeuterio-3-[dideuterio-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxy]methyl]-4-(4-fluorophenyl)piperidine

C19H20FNO3 — CID 58287429

IUPAC(3S)-2,2,4,5,5-pentadeuterio-3-[dideuterio-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxy]methyl]-4-(4-fluorophenyl)piperidine
SMILES[2H]C1([2H])Oc2ccc(OC([2H])([2H])[C@@H]3C([2H])([2H])NCC([2H])([2H])C3([2H])c3ccc(F)cc3)cc2O1
InChIInChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17?/m0/s1/i7D2,10D2,11D2,12D2,17D
InChIKeyAHOUBRCZNHFOSL-MXDDZLFHSA-N
MW338.43 g/mol
LogP3.33
Rot. Bonds4

About (3S)-2,2,4,5,5-pentadeuterio-3-[dideuterio-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxy]methyl]-4-(4-fluorophenyl)piperidine

(3S)-2,2,4,5,5-pentadeuterio-3-[dideuterio-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxy]methyl]-4-(4-fluorophenyl)piperidine (PubChem CID 58287429) has the molecular formula C19H20FNO3 and a molecular weight of 338.43 g/mol. Its IUPAC name is (3S)-2,2,4,5,5-pentadeuterio-3-[dideuterio-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxy]methyl]-4-(4-fluorophenyl)piperidine.

Molecular Properties

Compound Name(3S)-2,2,4,5,5-pentadeuterio-3-[dideuterio-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxy]methyl]-4-(4-fluorophenyl)piperidine
PubChem CID58287429
Molecular FormulaC19H20FNO3
Molecular Weight338.43 g/mol
Exact Mass338.20
IUPAC Name(3S)-2,2,4,5,5-pentadeuterio-3-[dideuterio-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxy]methyl]-4-(4-fluorophenyl)piperidine
SMILES[2H]C1([2H])Oc2ccc(OC([2H])([2H])[C@@H]3C([2H])([2H])NCC([2H])([2H])C3([2H])c3ccc(F)cc3)cc2O1
InChIInChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17?/m0/s1/i7D2,10D2,11D2,12D2,17D
InChIKeyAHOUBRCZNHFOSL-MXDDZLFHSA-N
XLogP3.33
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-2,2,4,5,5-pentadeuterio-3-[dideuterio-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxy]methyl]-4-(4-fluorophenyl)piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2,4,5,5-pentadeuterio-3-[dideuterio-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxy]methyl]-4-(4-fluorophenyl)piperidine?
The IUPAC name of (3S)-2,2,4,5,5-pentadeuterio-3-[dideuterio-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxy]methyl]-4-(4-fluorophenyl)piperidine (CID 58287429) is (3S)-2,2,4,5,5-pentadeuterio-3-[dideuterio-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxy]methyl]-4-(4-fluorophenyl)piperidine.
What is the SMILES notation for (3S)-2,2,4,5,5-pentadeuterio-3-[dideuterio-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxy]methyl]-4-(4-fluorophenyl)piperidine?
The canonical SMILES for (3S)-2,2,4,5,5-pentadeuterio-3-[dideuterio-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxy]methyl]-4-(4-fluorophenyl)piperidine is [2H]C1([2H])Oc2ccc(OC([2H])([2H])[C@@H]3C([2H])([2H])NCC([2H])([2H])C3([2H])c3ccc(F)cc3)cc2O1.
What is the InChIKey of (3S)-2,2,4,5,5-pentadeuterio-3-[dideuterio-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxy]methyl]-4-(4-fluorophenyl)piperidine?
The InChIKey is AHOUBRCZNHFOSL-MXDDZLFHSA-N. The full InChI is InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17?/m0/s1/i7D2,10D2,11D2,12D2,17D.
What are the key properties of (3S)-2,2,4,5,5-pentadeuterio-3-[dideuterio-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxy]methyl]-4-(4-fluorophenyl)piperidine?
(3S)-2,2,4,5,5-pentadeuterio-3-[dideuterio-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxy]methyl]-4-(4-fluorophenyl)piperidine has a molecular weight of 338.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2,4,5,5-pentadeuterio-3-[dideuterio-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxy]methyl]-4-(4-fluorophenyl)piperidine is sourced from PubChem (CID 58287429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).