[1-[3-(3-methylsulfonylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid

C30H34F3NO6S — CID 51049855

IUPAC[1-[3-(3-methylsulfonylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1cccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33NO4S.C2HF3O2/c1-34(31,32)27-15-8-14-26(22-27)33-21-9-18-29-19-16-25(17-20-29)28(30,23-10-4-2-5-11-23)24-12-6-3-7-13-24;3-2(4,5)1(6)7/h2-8,10-15,22,25,30H,9,16-21H2,1H3;(H,6,7)
InChIKeyLXNUTTZVELVWOI-UHFFFAOYSA-N
MW593.66 g/mol
LogP5.14
Rot. Bonds9

About [1-[3-(3-methylsulfonylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid

[1-[3-(3-methylsulfonylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid (PubChem CID 51049855) has the molecular formula C30H34F3NO6S and a molecular weight of 593.66 g/mol. Its IUPAC name is [1-[3-(3-methylsulfonylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[3-(3-methylsulfonylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
PubChem CID51049855
Molecular FormulaC30H34F3NO6S
Molecular Weight593.66 g/mol
Exact Mass593.21
IUPAC Name[1-[3-(3-methylsulfonylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1cccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33NO4S.C2HF3O2/c1-34(31,32)27-15-8-14-26(22-27)33-21-9-18-29-19-16-25(17-20-29)28(30,23-10-4-2-5-11-23)24-12-6-3-7-13-24;3-2(4,5)1(6)7/h2-8,10-15,22,25,30H,9,16-21H2,1H3;(H,6,7)
InChIKeyLXNUTTZVELVWOI-UHFFFAOYSA-N
XLogP5.14
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.66
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
(1-(3-Phenoxypropyl)piperidin-4-yl)diphenylmethanol 2,2,2-trifluoroacetate
CID 53300853
(1-(3-(4-Fluorophenoxy)propyl)piperidin-4-yl)diphenylmethanol 2,2,2-trifluoroacetate
CID 53300854
Diphenyl(1-(3-(p-tolyloxy)propyl)piperidin-4-yl)methanol 2,2,2-trifluoroacetate
CID 53300856
Bis(4-fluorophenyl)-[1-[3-(4-methylsulfanylphenoxy)propyl]piperidin-4-yl]methanol
CID 14407130
Bis(4-fluorophenyl)-[1-[3-(4-methylsulfonylphenoxy)propyl]piperidin-4-yl]methanol
CID 14407131
Bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methanol
CID 21272266
4-[3-[4-(Bis(4-fluorophenyl)hydroxymethyl]-1-piperidinyl]propoxy]benzenesulfonamide hydrochloride
CID 23036324
Diphenyl(1-(3-(4-(thiophen-3-yl)phenoxy)propyl)piperidin-4-yl)methanol
CID 51003813
(1-(3-(4-Methoxyphenoxy)propyl)piperidin-4-yl)diphenylmethanol
CID 51049861
(1-(3-(3-Fluorophenoxy)propyl)piperidin-4-yl)diphenylmethanol
CID 51049862

Frequently Asked Questions

What is the IUPAC name of [1-[3-(3-methylsulfonylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[3-(3-methylsulfonylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid (CID 51049855) is [1-[3-(3-methylsulfonylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[3-(3-methylsulfonylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[3-(3-methylsulfonylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1cccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[3-(3-methylsulfonylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The InChIKey is LXNUTTZVELVWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4S.C2HF3O2/c1-34(31,32)27-15-8-14-26(22-27)33-21-9-18-29-19-16-25(17-20-29)28(30,23-10-4-2-5-11-23)24-12-6-3-7-13-24;3-2(4,5)1(6)7/h2-8,10-15,22,25,30H,9,16-21H2,1H3;(H,6,7).
What are the key properties of [1-[3-(3-methylsulfonylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
[1-[3-(3-methylsulfonylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid has a molecular weight of 593.66 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3-methylsulfonylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 51049855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).