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

C28H31F2NO3S — CID 21272266

IUPACbis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methanol
SMILESCS(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H31F2NO3S/c1-35(33)27-13-11-26(12-14-27)34-20-2-17-31-18-15-23(16-19-31)28(32,21-3-7-24(29)8-4-21)22-5-9-25(30)10-6-22/h3-14,23,32H,2,15-20H2,1H3
InChIKeyWHKWTWBLMAMRTJ-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.12
Rot. Bonds9

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

bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methanol (PubChem CID 21272266) has the molecular formula C28H31F2NO3S and a molecular weight of 499.62 g/mol. Its IUPAC name is bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Namebis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methanol
PubChem CID21272266
Molecular FormulaC28H31F2NO3S
Molecular Weight499.62 g/mol
Exact Mass499.20
IUPAC Namebis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methanol
SMILESCS(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H31F2NO3S/c1-35(33)27-13-11-26(12-14-27)34-20-2-17-31-18-15-23(16-19-31)28(32,21-3-7-24(29)8-4-21)22-5-9-25(30)10-6-22/h3-14,23,32H,2,15-20H2,1H3
InChIKeyWHKWTWBLMAMRTJ-UHFFFAOYSA-N
XLogP5.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylsulfinylphenoxy)propyl]piperidin-4-yl]methanol?
The IUPAC name of bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methanol (CID 21272266) is bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methanol.
What is the SMILES notation for bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methanol?
The canonical SMILES for bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methanol is CS(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methanol?
The InChIKey is WHKWTWBLMAMRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2NO3S/c1-35(33)27-13-11-26(12-14-27)34-20-2-17-31-18-15-23(16-19-31)28(32,21-3-7-24(29)8-4-21)22-5-9-25(30)10-6-22/h3-14,23,32H,2,15-20H2,1H3.
What are the key properties of bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methanol?
bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methanol has a molecular weight of 499.62 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methanol is sourced from PubChem (CID 21272266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).