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

C28H31F2NO4S — CID 14407131

IUPACbis(4-fluorophenyl)-[1-[3-(4-methylsulfonylphenoxy)propyl]piperidin-4-yl]methanol
SMILESCS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H31F2NO4S/c1-36(33,34)27-13-11-26(12-14-27)35-20-2-17-31-18-15-23(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
InChIKeyMYCBOPWDLUTINZ-UHFFFAOYSA-N
MW515.62 g/mol
LogP4.79
Rot. Bonds9

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

bis(4-fluorophenyl)-[1-[3-(4-methylsulfonylphenoxy)propyl]piperidin-4-yl]methanol (PubChem CID 14407131) has the molecular formula C28H31F2NO4S and a molecular weight of 515.62 g/mol. Its IUPAC name is bis(4-fluorophenyl)-[1-[3-(4-methylsulfonylphenoxy)propyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Namebis(4-fluorophenyl)-[1-[3-(4-methylsulfonylphenoxy)propyl]piperidin-4-yl]methanol
PubChem CID14407131
Molecular FormulaC28H31F2NO4S
Molecular Weight515.62 g/mol
Exact Mass515.19
IUPAC Namebis(4-fluorophenyl)-[1-[3-(4-methylsulfonylphenoxy)propyl]piperidin-4-yl]methanol
SMILESCS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H31F2NO4S/c1-36(33,34)27-13-11-26(12-14-27)35-20-2-17-31-18-15-23(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
InChIKeyMYCBOPWDLUTINZ-UHFFFAOYSA-N
XLogP4.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-Ethylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate
CID 70683663
(4-Methylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate
CID 70692113
Bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol
CID 14407070
Bis(4-fluorophenyl)-[1-[3-(4-methylsulfanylphenoxy)propyl]piperidin-4-yl]methanol
CID 14407130
Bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methanol
CID 21272266
[1-[3-(4-Fluorophenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol
CID 23036286
Bis(4-fluorophenyl)-[1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]methanol
CID 23036311
4-[3-[4-(Bis(4-fluorophenyl)hydroxymethyl]-1-piperidinyl]propoxy]benzenesulfonamide hydrochloride
CID 23036324
alpha,alpha-Bis(4-fluorophenyl)-1-[3-(4-methoxyphenoxy)propyl]-4-piperidine-methanol
CID 23036341
alpha,alpha-Bis(4-fluorophenyl)-1-[3-(2-methylphenoxy)propyl]-4-piperidinemethanol
CID 23036434
alpha,alpha-Bis(4-fluorophenyl)-1-[3-(3-methylphenoxy)propyl]-4-piperidinemethanol
CID 23036447
[1-[3-(4-Ethylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol
CID 23036458

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)-[1-[3-(4-methylsulfonylphenoxy)propyl]piperidin-4-yl]methanol?
The IUPAC name of bis(4-fluorophenyl)-[1-[3-(4-methylsulfonylphenoxy)propyl]piperidin-4-yl]methanol (CID 14407131) is bis(4-fluorophenyl)-[1-[3-(4-methylsulfonylphenoxy)propyl]piperidin-4-yl]methanol.
What is the SMILES notation for bis(4-fluorophenyl)-[1-[3-(4-methylsulfonylphenoxy)propyl]piperidin-4-yl]methanol?
The canonical SMILES for bis(4-fluorophenyl)-[1-[3-(4-methylsulfonylphenoxy)propyl]piperidin-4-yl]methanol is CS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of bis(4-fluorophenyl)-[1-[3-(4-methylsulfonylphenoxy)propyl]piperidin-4-yl]methanol?
The InChIKey is MYCBOPWDLUTINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2NO4S/c1-36(33,34)27-13-11-26(12-14-27)35-20-2-17-31-18-15-23(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-methylsulfonylphenoxy)propyl]piperidin-4-yl]methanol?
bis(4-fluorophenyl)-[1-[3-(4-methylsulfonylphenoxy)propyl]piperidin-4-yl]methanol has a molecular weight of 515.62 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)-[1-[3-(4-methylsulfonylphenoxy)propyl]piperidin-4-yl]methanol is sourced from PubChem (CID 14407131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).