diphenyl-[1-[3-(4-thiophen-3-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid

C33H34F3NO4S — CID 51003813

IUPACdiphenyl-[1-[3-(4-thiophen-3-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3ccsc3)cc2)CC1
InChIInChI=1S/C31H33NO2S.C2HF3O2/c33-31(27-8-3-1-4-9-27,28-10-5-2-6-11-28)29-16-20-32(21-17-29)19-7-22-34-30-14-12-25(13-15-30)26-18-23-35-24-26;3-2(4,5)1(6)7/h1-6,8-15,18,23-24,29,33H,7,16-17,19-22H2;(H,6,7)
InChIKeyXMJCJRAHUIFZBM-UHFFFAOYSA-N
MW597.70 g/mol
LogP7.47
Rot. Bonds9

About diphenyl-[1-[3-(4-thiophen-3-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid

diphenyl-[1-[3-(4-thiophen-3-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 51003813) has the molecular formula C33H34F3NO4S and a molecular weight of 597.70 g/mol. Its IUPAC name is diphenyl-[1-[3-(4-thiophen-3-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namediphenyl-[1-[3-(4-thiophen-3-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID51003813
Molecular FormulaC33H34F3NO4S
Molecular Weight597.70 g/mol
Exact Mass597.22
IUPAC Namediphenyl-[1-[3-(4-thiophen-3-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3ccsc3)cc2)CC1
InChIInChI=1S/C31H33NO2S.C2HF3O2/c33-31(27-8-3-1-4-9-27,28-10-5-2-6-11-28)29-16-20-32(21-17-29)19-7-22-34-30-14-12-25(13-15-30)26-18-23-35-24-26;3-2(4,5)1(6)7/h1-6,8-15,18,23-24,29,33H,7,16-17,19-22H2;(H,6,7)
InChIKeyXMJCJRAHUIFZBM-UHFFFAOYSA-N
XLogP7.47
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.70
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diphenyl-[1-[3-(4-thiophen-3-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(R)-4-(2-((4-(4-(thiophen-3-yl)benzyl)phenoxy)methyl)piperidin-1-yl)butanoic acid
CID 46888241
(3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 45265773
1-[4,4-Bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
CID 45263320
(1-(3-(2',4'-Difluorobiphenyl-4-yloxy)propyl)piperidin-4-yl)diphenylmethanol
CID 51003819
(1-(3-(4-Isopropylphenoxy)propyl)piperidin-4-yl)diphenylmethanol
CID 51049878
[1-[3-(4-Methylsulfonylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
CID 51003814
(1-(3-(3-(Methylsulfonyl)phenoxy)propyl)piperidin-4-yl)diphenylmethanol
CID 51049855
[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate
CID 10211758
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-4-phenyl-2-thiophen-2-ylbutanoate;2,2,2-trifluoroacetate
CID 10282593
4-[Bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid
CID 54320445
N,N-dimethyl-3-phenylsulfanyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid
CID 69238997
(E)-4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid
CID 70393235

Frequently Asked Questions

What is the IUPAC name of diphenyl-[1-[3-(4-thiophen-3-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of diphenyl-[1-[3-(4-thiophen-3-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 51003813) is diphenyl-[1-[3-(4-thiophen-3-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for diphenyl-[1-[3-(4-thiophen-3-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for diphenyl-[1-[3-(4-thiophen-3-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3ccsc3)cc2)CC1.
What is the InChIKey of diphenyl-[1-[3-(4-thiophen-3-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is XMJCJRAHUIFZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO2S.C2HF3O2/c33-31(27-8-3-1-4-9-27,28-10-5-2-6-11-28)29-16-20-32(21-17-29)19-7-22-34-30-14-12-25(13-15-30)26-18-23-35-24-26;3-2(4,5)1(6)7/h1-6,8-15,18,23-24,29,33H,7,16-17,19-22H2;(H,6,7).
What are the key properties of diphenyl-[1-[3-(4-thiophen-3-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
diphenyl-[1-[3-(4-thiophen-3-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 597.70 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[1-[3-(4-thiophen-3-ylphenoxy)propyl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 51003813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).