4-[[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

C27H26F3NO3 — CID 24784190

IUPAC4-[[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESFC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C27H26F3NO3/c28-27(29,30)23-13-19(12-21(14-23)20-6-7-24-25(15-20)34-18-33-24)16-32-17-26(8-10-31-11-9-26)22-4-2-1-3-5-22/h1-7,12-15,31H,8-11,16-18H2
InChIKeyWJNZUDACYWRORF-UHFFFAOYSA-N
MW469.50 g/mol
LogP5.94
Rot. Bonds6

About 4-[[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

4-[[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (PubChem CID 24784190) has the molecular formula C27H26F3NO3 and a molecular weight of 469.50 g/mol. Its IUPAC name is 4-[[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.

Molecular Properties

Compound Name4-[[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
PubChem CID24784190
Molecular FormulaC27H26F3NO3
Molecular Weight469.50 g/mol
Exact Mass469.19
IUPAC Name4-[[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESFC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C27H26F3NO3/c28-27(29,30)23-13-19(12-21(14-23)20-6-7-24-25(15-20)34-18-33-24)16-32-17-26(8-10-31-11-9-26)22-4-2-1-3-5-22/h1-7,12-15,31H,8-11,16-18H2
InChIKeyWJNZUDACYWRORF-UHFFFAOYSA-N
XLogP5.94
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The IUPAC name of 4-[[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (CID 24784190) is 4-[[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.
What is the SMILES notation for 4-[[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The canonical SMILES for 4-[[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 4-[[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The InChIKey is WJNZUDACYWRORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO3/c28-27(29,30)23-13-19(12-21(14-23)20-6-7-24-25(15-20)34-18-33-24)16-32-17-26(8-10-31-11-9-26)22-4-2-1-3-5-22/h1-7,12-15,31H,8-11,16-18H2.
What are the key properties of 4-[[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
4-[[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine has a molecular weight of 469.50 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is sourced from PubChem (CID 24784190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).