(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride

C25H25ClFNO3 — CID 44891039

IUPAC(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
SMILESCl.Fc1ccc(-c2ccc(C3CCNC[C@H]3COc3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C25H24FNO3.ClH/c26-21-7-5-18(6-8-21)17-1-3-19(4-2-17)23-11-12-27-14-20(23)15-28-22-9-10-24-25(13-22)30-16-29-24;/h1-10,13,20,23,27H,11-12,14-16H2;1H/t20-,23?;/m0./s1
InChIKeyLXCDAUDXYHUOFQ-HAABMKSFSA-N
MW441.93 g/mol
LogP5.42
Rot. Bonds5

About (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride

(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride (PubChem CID 44891039) has the molecular formula C25H25ClFNO3 and a molecular weight of 441.93 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
PubChem CID44891039
Molecular FormulaC25H25ClFNO3
Molecular Weight441.93 g/mol
Exact Mass441.15
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
SMILESCl.Fc1ccc(-c2ccc(C3CCNC[C@H]3COc3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C25H24FNO3.ClH/c26-21-7-5-18(6-8-21)17-1-3-19(4-2-17)23-11-12-27-14-20(23)15-28-22-9-10-24-25(13-22)30-16-29-24;/h1-10,13,20,23,27H,11-12,14-16H2;1H/t20-,23?;/m0./s1
InChIKeyLXCDAUDXYHUOFQ-HAABMKSFSA-N
XLogP5.42
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.93
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
CID 53487686
bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride
CID 117064967
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride
CID 50986975
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;N,N-diethylethanamine;dihydrochloride
CID 70297518
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-methoxyphenyl)piperidine;hydrochloride
CID 131708127
actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate
CID 159045242
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine
CID 124523934
(2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 70285775
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
(3S,4R)-3-(1,3-dihydro-2-benzofuran-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 71652161
[(2R)-2-amino-3-phenylpropyl] carbamate;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 11562702

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride (CID 44891039) is (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride is Cl.Fc1ccc(-c2ccc(C3CCNC[C@H]3COc3ccc4c(c3)OCO4)cc2)cc1.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride?
The InChIKey is LXCDAUDXYHUOFQ-HAABMKSFSA-N. The full InChI is InChI=1S/C25H24FNO3.ClH/c26-21-7-5-18(6-8-21)17-1-3-19(4-2-17)23-11-12-27-14-20(23)15-28-22-9-10-24-25(13-22)30-16-29-24;/h1-10,13,20,23,27H,11-12,14-16H2;1H/t20-,23?;/m0./s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride?
(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride has a molecular weight of 441.93 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride is sourced from PubChem (CID 44891039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).