bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride

C38H44Cl2F2N2O7 — CID 117064967

IUPACbis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride
SMILESCl.Cl.Fc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1.Fc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1.O
InChIInChI=1S/2C19H20FNO3.2ClH.H2O/c2*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;;;/h2*1-6,9,14,17,21H,7-8,10-12H2;2*1H;1H2/t2*14-,17-;;;/m11.../s1
InChIKeyMQZOATSIFWSKKT-MWMJWWMPSA-N
MW749.68 g/mol
LogP6.67
Rot. Bonds8

About bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride

bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride (PubChem CID 117064967) has the molecular formula C38H44Cl2F2N2O7 and a molecular weight of 749.68 g/mol. Its IUPAC name is bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride.

Molecular Properties

Compound Namebis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride
PubChem CID117064967
Molecular FormulaC38H44Cl2F2N2O7
Molecular Weight749.68 g/mol
Exact Mass748.25
IUPAC Namebis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride
SMILESCl.Cl.Fc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1.Fc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1.O
InChIInChI=1S/2C19H20FNO3.2ClH.H2O/c2*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;;;/h2*1-6,9,14,17,21H,7-8,10-12H2;2*1H;1H2/t2*14-,17-;;;/m11.../s1
InChIKeyMQZOATSIFWSKKT-MWMJWWMPSA-N
XLogP6.67
TPSA110.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.68
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
CID 44891039
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
CID 53487686
(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
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;hydrochloride
CID 131708127
(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 bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride?
The IUPAC name of bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride (CID 117064967) is bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride.
What is the SMILES notation for bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride?
The canonical SMILES for bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride is Cl.Cl.Fc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1.Fc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1.O.
What is the InChIKey of bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride?
The InChIKey is MQZOATSIFWSKKT-MWMJWWMPSA-N. The full InChI is InChI=1S/2C19H20FNO3.2ClH.H2O/c2*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;;;/h2*1-6,9,14,17,21H,7-8,10-12H2;2*1H;1H2/t2*14-,17-;;;/m11.../s1.
What are the key properties of bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride?
bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride has a molecular weight of 749.68 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride is sourced from PubChem (CID 117064967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).