2-[[3-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-methoxyphenol

C26H27F2NO3 — CID 44529677

IUPAC2-[[3-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CCCC(OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c(O)c1
InChIInChI=1S/C26H27F2NO3/c1-31-23-13-8-20(25(30)15-23)16-29-14-2-3-24(17-29)32-26(18-4-9-21(27)10-5-18)19-6-11-22(28)12-7-19/h4-13,15,24,26,30H,2-3,14,16-17H2,1H3
InChIKeyGZVODVRGEGKWRE-UHFFFAOYSA-N
MW439.50 g/mol
LogP5.45
Rot. Bonds7

About 2-[[3-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-methoxyphenol

2-[[3-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-methoxyphenol (PubChem CID 44529677) has the molecular formula C26H27F2NO3 and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-[[3-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[[3-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-methoxyphenol
PubChem CID44529677
Molecular FormulaC26H27F2NO3
Molecular Weight439.50 g/mol
Exact Mass439.20
IUPAC Name2-[[3-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CCCC(OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c(O)c1
InChIInChI=1S/C26H27F2NO3/c1-31-23-13-8-20(25(30)15-23)16-29-14-2-3-24(17-29)32-26(18-4-9-21(27)10-5-18)19-6-11-22(28)12-7-19/h4-13,15,24,26,30H,2-3,14,16-17H2,1H3
InChIKeyGZVODVRGEGKWRE-UHFFFAOYSA-N
XLogP5.45
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-methoxyphenol?
The IUPAC name of 2-[[3-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-methoxyphenol (CID 44529677) is 2-[[3-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[[3-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-methoxyphenol?
The canonical SMILES for 2-[[3-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-methoxyphenol is COc1ccc(CN2CCCC(OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c(O)c1.
What is the InChIKey of 2-[[3-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-methoxyphenol?
The InChIKey is GZVODVRGEGKWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO3/c1-31-23-13-8-20(25(30)15-23)16-29-14-2-3-24(17-29)32-26(18-4-9-21(27)10-5-18)19-6-11-22(28)12-7-19/h4-13,15,24,26,30H,2-3,14,16-17H2,1H3.
What are the key properties of 2-[[3-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-methoxyphenol?
2-[[3-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-methoxyphenol has a molecular weight of 439.50 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-methoxyphenol is sourced from PubChem (CID 44529677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).