3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid

C41H48F2N2O13S2 — CID 160551476

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1.O=CN1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H20FNO4.C19H20FNO3.2CH4O3S/c21-16-3-1-14(2-4-16)18-7-8-22(12-23)10-15(18)11-24-17-5-6-19-20(9-17)26-13-25-19;20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;2*1-5(2,3)4/h1-6,9,12,15,18H,7-8,10-11,13H2;1-6,9,14,17,21H,7-8,10-12H2;2*1H3,(H,2,3,4)
InChIKeyBGDWMQYYQUGVCC-UHFFFAOYSA-N
MW878.97 g/mol
LogP5.53
Rot. Bonds9

About 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid

3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid (PubChem CID 160551476) has the molecular formula C41H48F2N2O13S2 and a molecular weight of 878.97 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid
PubChem CID160551476
Molecular FormulaC41H48F2N2O13S2
Molecular Weight878.97 g/mol
Exact Mass878.26
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1.O=CN1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H20FNO4.C19H20FNO3.2CH4O3S/c21-16-3-1-14(2-4-16)18-7-8-22(12-23)10-15(18)11-24-17-5-6-19-20(9-17)26-13-25-19;20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;2*1-5(2,3)4/h1-6,9,12,15,18H,7-8,10-11,13H2;1-6,9,14,17,21H,7-8,10-12H2;2*1H3,(H,2,3,4)
InChIKeyBGDWMQYYQUGVCC-UHFFFAOYSA-N
XLogP5.53
TPSA196.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.97
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate
CID 159045242
acetic acid;(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 70340465
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride
CID 50986975
bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride
CID 117064967
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
CID 53487686
(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
CID 44891039
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;N,N-diethylethanamine;dihydrochloride
CID 70297518
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-sulfonyl fluoride
CID 171360022
(2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 70285775
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine
CID 124523934
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide
CID 7730005
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride
CID 131708127

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid (CID 160551476) is 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1.O=CN1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid?
The InChIKey is BGDWMQYYQUGVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4.C19H20FNO3.2CH4O3S/c21-16-3-1-14(2-4-16)18-7-8-22(12-23)10-15(18)11-24-17-5-6-19-20(9-17)26-13-25-19;20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;2*1-5(2,3)4/h1-6,9,12,15,18H,7-8,10-11,13H2;1-6,9,14,17,21H,7-8,10-12H2;2*1H3,(H,2,3,4).
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid?
3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid has a molecular weight of 878.97 g/mol, XLogP of 5.53, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid is sourced from PubChem (CID 160551476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).