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

C29H32F3NO4 — CID 53300853

IUPAC[1-(3-phenoxypropyl)piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C27H31NO2.C2HF3O2/c29-27(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-17-20-28(21-18-25)19-10-22-30-26-15-8-3-9-16-26;3-2(4,5)1(6)7/h1-9,11-16,25,29H,10,17-22H2;(H,6,7)
InChIKeyBSQSCWXIYRDJGR-UHFFFAOYSA-N
MW515.57 g/mol
LogP5.74
Rot. Bonds8

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

[1-(3-phenoxypropyl)piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid (PubChem CID 53300853) has the molecular formula C29H32F3NO4 and a molecular weight of 515.57 g/mol. Its IUPAC name is [1-(3-phenoxypropyl)piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-(3-phenoxypropyl)piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
PubChem CID53300853
Molecular FormulaC29H32F3NO4
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC Name[1-(3-phenoxypropyl)piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C27H31NO2.C2HF3O2/c29-27(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-17-20-28(21-18-25)19-10-22-30-26-15-8-3-9-16-26;3-2(4,5)1(6)7/h1-9,11-16,25,29H,10,17-22H2;(H,6,7)
InChIKeyBSQSCWXIYRDJGR-UHFFFAOYSA-N
XLogP5.74
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[Hydroxy(diphenyl)methyl]-1-[3-(phenyloxy)propyl]-1-azoniabicyclo[2.2.2]octane Bromide
CID 11691949
4-[Hydroxy(diphenyl)methyl]-1-[4-(phenyloxy)butyl]-1-azoniabicyclo[2.2.2]octane Bromide
CID 11692149
4-[Bis(4-fluorophenyl)methyl]-1-(3-phenoxypropyl)piperidine
CID 14407079
4-[Bis(4-fluorophenyl)methyl]-1-[3-(4-fluorophenoxy)propyl]piperidine
CID 14407087
4-[Bis(4-fluorophenyl)methyl]-1-[3-(4-methoxyphenoxy)propyl]piperidine
CID 14407088
1-[2-(4-Benzylphenoxy)ethyl]piperidine-4-carboxylic acid
CID 17830966
4-(3-{4-[Bis-(4-fluoro-phenyl)-hydroxy-methyl]-piperidin-1-yl}-propoxy)-benzoic acid methyl ester
CID 44271504
4-[3-[4-[Bis(4-fluorophenyl)hydroxymethyl]-1-piperidinyl]propoxy]benzoic acid ethyl ester hydrochloride
CID 45259377
4-[3-[4-[Cyclopentyl-(3,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile
CID 73297278
1-[4-(2-Biphenylyloxy)butyl]piperidine oxalate
CID 2922794
1-[3-(2-Biphenylyloxy)propyl]piperidine oxalate
CID 2924141
1-[3-(2-Biphenylyloxy)propyl]-3-methylpiperidine oxalate
CID 2935369

Frequently Asked Questions

What is the IUPAC name of [1-(3-phenoxypropyl)piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-(3-phenoxypropyl)piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid (CID 53300853) is [1-(3-phenoxypropyl)piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-(3-phenoxypropyl)piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-(3-phenoxypropyl)piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccccc2)CC1.
What is the InChIKey of [1-(3-phenoxypropyl)piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The InChIKey is BSQSCWXIYRDJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2.C2HF3O2/c29-27(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-17-20-28(21-18-25)19-10-22-30-26-15-8-3-9-16-26;3-2(4,5)1(6)7/h1-9,11-16,25,29H,10,17-22H2;(H,6,7).
What are the key properties of [1-(3-phenoxypropyl)piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
[1-(3-phenoxypropyl)piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid has a molecular weight of 515.57 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-phenoxypropyl)piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).