(5S)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(4-fluorophenyl)piperidine

C19H20FNO3 — CID 58287419

IUPAC(5S)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(4-fluorophenyl)piperidine
SMILES[2H]C1([2H])Oc2ccc(OC[C@@H]3C([2H])([2H])NC([2H])([2H])C([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/i7D2,8D2,10D2,12D2,17D
InChIKeyAHOUBRCZNHFOSL-YCYXRZRSSA-N
MW338.43 g/mol
LogP3.33
Rot. Bonds4

About (5S)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(4-fluorophenyl)piperidine

(5S)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(4-fluorophenyl)piperidine (PubChem CID 58287419) has the molecular formula C19H20FNO3 and a molecular weight of 338.43 g/mol. Its IUPAC name is (5S)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(4-fluorophenyl)piperidine.

Molecular Properties

Compound Name(5S)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(4-fluorophenyl)piperidine
PubChem CID58287419
Molecular FormulaC19H20FNO3
Molecular Weight338.43 g/mol
Exact Mass338.20
IUPAC Name(5S)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(4-fluorophenyl)piperidine
SMILES[2H]C1([2H])Oc2ccc(OC[C@@H]3C([2H])([2H])NC([2H])([2H])C([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/i7D2,8D2,10D2,12D2,17D
InChIKeyAHOUBRCZNHFOSL-YCYXRZRSSA-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 (5S)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(4-fluorophenyl)piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(4-fluorophenyl)piperidine?
The IUPAC name of (5S)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(4-fluorophenyl)piperidine (CID 58287419) is (5S)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(4-fluorophenyl)piperidine.
What is the SMILES notation for (5S)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(4-fluorophenyl)piperidine?
The canonical SMILES for (5S)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(4-fluorophenyl)piperidine is [2H]C1([2H])Oc2ccc(OC[C@@H]3C([2H])([2H])NC([2H])([2H])C([2H])([2H])C3([2H])c3ccc(F)cc3)cc2O1.
What is the InChIKey of (5S)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(4-fluorophenyl)piperidine?
The InChIKey is AHOUBRCZNHFOSL-YCYXRZRSSA-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/i7D2,8D2,10D2,12D2,17D.
What are the key properties of (5S)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(4-fluorophenyl)piperidine?
(5S)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-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 (5S)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(4-fluorophenyl)piperidine is sourced from PubChem (CID 58287419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).