bis(4-fluorophenyl)-[1-[3-(4-phenylphenoxy)propyl]piperidin-4-yl]methanol

C33H33F2NO2 — CID 23036282

IUPACbis(4-fluorophenyl)-[1-[3-(4-phenylphenoxy)propyl]piperidin-4-yl]methanol
SMILESOC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C33H33F2NO2/c34-30-13-9-27(10-14-30)33(37,28-11-15-31(35)16-12-28)29-19-22-36(23-20-29)21-4-24-38-32-17-7-26(8-18-32)25-5-2-1-3-6-25/h1-3,5-18,29,37H,4,19-24H2
InChIKeyNNNBJWOCCJDIEY-UHFFFAOYSA-N
MW513.63 g/mol
LogP7.05
Rot. Bonds9

About bis(4-fluorophenyl)-[1-[3-(4-phenylphenoxy)propyl]piperidin-4-yl]methanol

bis(4-fluorophenyl)-[1-[3-(4-phenylphenoxy)propyl]piperidin-4-yl]methanol (PubChem CID 23036282) has the molecular formula C33H33F2NO2 and a molecular weight of 513.63 g/mol. Its IUPAC name is bis(4-fluorophenyl)-[1-[3-(4-phenylphenoxy)propyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Namebis(4-fluorophenyl)-[1-[3-(4-phenylphenoxy)propyl]piperidin-4-yl]methanol
PubChem CID23036282
Molecular FormulaC33H33F2NO2
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC Namebis(4-fluorophenyl)-[1-[3-(4-phenylphenoxy)propyl]piperidin-4-yl]methanol
SMILESOC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C33H33F2NO2/c34-30-13-9-27(10-14-30)33(37,28-11-15-31(35)16-12-28)29-19-22-36(23-20-29)21-4-24-38-32-17-7-26(8-18-32)25-5-2-1-3-6-25/h1-3,5-18,29,37H,4,19-24H2
InChIKeyNNNBJWOCCJDIEY-UHFFFAOYSA-N
XLogP7.05
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)-[1-[3-(4-phenylphenoxy)propyl]piperidin-4-yl]methanol?
The IUPAC name of bis(4-fluorophenyl)-[1-[3-(4-phenylphenoxy)propyl]piperidin-4-yl]methanol (CID 23036282) is bis(4-fluorophenyl)-[1-[3-(4-phenylphenoxy)propyl]piperidin-4-yl]methanol.
What is the SMILES notation for bis(4-fluorophenyl)-[1-[3-(4-phenylphenoxy)propyl]piperidin-4-yl]methanol?
The canonical SMILES for bis(4-fluorophenyl)-[1-[3-(4-phenylphenoxy)propyl]piperidin-4-yl]methanol is OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of bis(4-fluorophenyl)-[1-[3-(4-phenylphenoxy)propyl]piperidin-4-yl]methanol?
The InChIKey is NNNBJWOCCJDIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2NO2/c34-30-13-9-27(10-14-30)33(37,28-11-15-31(35)16-12-28)29-19-22-36(23-20-29)21-4-24-38-32-17-7-26(8-18-32)25-5-2-1-3-6-25/h1-3,5-18,29,37H,4,19-24H2.
What are the key properties of bis(4-fluorophenyl)-[1-[3-(4-phenylphenoxy)propyl]piperidin-4-yl]methanol?
bis(4-fluorophenyl)-[1-[3-(4-phenylphenoxy)propyl]piperidin-4-yl]methanol has a molecular weight of 513.63 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)-[1-[3-(4-phenylphenoxy)propyl]piperidin-4-yl]methanol is sourced from PubChem (CID 23036282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).