1-[3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]-4,4-dimethylpiperidine;dihydrochloride

C29H41Cl2FN2O3 — CID 67639246

IUPAC1-[3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]-4,4-dimethylpiperidine;dihydrochloride
SMILESCC1(C)CCN(CCCN2CC[C@@H](c3ccc(F)cc3)[C@H](COc3ccc4c(c3)OCO4)C2)CC1.Cl.Cl
InChIInChI=1S/C29H39FN2O3.2ClH/c1-29(2)11-16-31(17-12-29)13-3-14-32-15-10-26(22-4-6-24(30)7-5-22)23(19-32)20-33-25-8-9-27-28(18-25)35-21-34-27;;/h4-9,18,23,26H,3,10-17,19-21H2,1-2H3;2*1H/t23-,26-;;/m0../s1
InChIKeyMUIIDMIGGKMDFU-NLZMGGPTSA-N
MW555.56 g/mol
LogP6.39
Rot. Bonds8

About 1-[3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]-4,4-dimethylpiperidine;dihydrochloride

1-[3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]-4,4-dimethylpiperidine;dihydrochloride (PubChem CID 67639246) has the molecular formula C29H41Cl2FN2O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is 1-[3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]-4,4-dimethylpiperidine;dihydrochloride.

Molecular Properties

Compound Name1-[3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]-4,4-dimethylpiperidine;dihydrochloride
PubChem CID67639246
Molecular FormulaC29H41Cl2FN2O3
Molecular Weight555.56 g/mol
Exact Mass554.25
IUPAC Name1-[3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]-4,4-dimethylpiperidine;dihydrochloride
SMILESCC1(C)CCN(CCCN2CC[C@@H](c3ccc(F)cc3)[C@H](COc3ccc4c(c3)OCO4)C2)CC1.Cl.Cl
InChIInChI=1S/C29H39FN2O3.2ClH/c1-29(2)11-16-31(17-12-29)13-3-14-32-15-10-26(22-4-6-24(30)7-5-22)23(19-32)20-33-25-8-9-27-28(18-25)35-21-34-27;;/h4-9,18,23,26H,3,10-17,19-21H2,1-2H3;2*1H/t23-,26-;;/m0../s1
InChIKeyMUIIDMIGGKMDFU-NLZMGGPTSA-N
XLogP6.39
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]-4,4-dimethylpiperidine;dihydrochloride?
The IUPAC name of 1-[3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]-4,4-dimethylpiperidine;dihydrochloride (CID 67639246) is 1-[3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]-4,4-dimethylpiperidine;dihydrochloride.
What is the SMILES notation for 1-[3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]-4,4-dimethylpiperidine;dihydrochloride?
The canonical SMILES for 1-[3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]-4,4-dimethylpiperidine;dihydrochloride is CC1(C)CCN(CCCN2CC[C@@H](c3ccc(F)cc3)[C@H](COc3ccc4c(c3)OCO4)C2)CC1.Cl.Cl.
What is the InChIKey of 1-[3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]-4,4-dimethylpiperidine;dihydrochloride?
The InChIKey is MUIIDMIGGKMDFU-NLZMGGPTSA-N. The full InChI is InChI=1S/C29H39FN2O3.2ClH/c1-29(2)11-16-31(17-12-29)13-3-14-32-15-10-26(22-4-6-24(30)7-5-22)23(19-32)20-33-25-8-9-27-28(18-25)35-21-34-27;;/h4-9,18,23,26H,3,10-17,19-21H2,1-2H3;2*1H/t23-,26-;;/m0../s1.
What are the key properties of 1-[3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]-4,4-dimethylpiperidine;dihydrochloride?
1-[3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]-4,4-dimethylpiperidine;dihydrochloride has a molecular weight of 555.56 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]-4,4-dimethylpiperidine;dihydrochloride is sourced from PubChem (CID 67639246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).