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

C29H31F4NO4 — CID 53300854

IUPAC[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(F)cc2)CC1
InChIInChI=1S/C27H30FNO2.C2HF3O2/c28-25-12-14-26(15-13-25)31-21-7-18-29-19-16-24(17-20-29)27(30,22-8-3-1-4-9-22)23-10-5-2-6-11-23;3-2(4,5)1(6)7/h1-6,8-15,24,30H,7,16-21H2;(H,6,7)
InChIKeyFJMHCJNXEUSLPM-UHFFFAOYSA-N
MW533.56 g/mol
LogP5.88
Rot. Bonds8

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

[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid (PubChem CID 53300854) has the molecular formula C29H31F4NO4 and a molecular weight of 533.56 g/mol. Its IUPAC name is [1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
PubChem CID53300854
Molecular FormulaC29H31F4NO4
Molecular Weight533.56 g/mol
Exact Mass533.22
IUPAC Name[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(F)cc2)CC1
InChIInChI=1S/C27H30FNO2.C2HF3O2/c28-25-12-14-26(15-13-25)31-21-7-18-29-19-16-24(17-20-29)27(30,22-8-3-1-4-9-22)23-10-5-2-6-11-23;3-2(4,5)1(6)7/h1-6,8-15,24,30H,7,16-21H2;(H,6,7)
InChIKeyFJMHCJNXEUSLPM-UHFFFAOYSA-N
XLogP5.88
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 55.88
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

bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid
CID 23036403
[1-[3-(4-bromo-3-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
CID 53300859
[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol
CID 44907120
methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid
CID 53300849
4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile
CID 14407100
2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid
CID 19983080
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
CID 14407140
[1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperidin-4-yl]-diphenylmethanol
CID 139814217
diphenyl-[1-[3-(4-pyridin-3-ylphenoxy)propyl]piperidin-4-yl]methanol
CID 51003630
ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate
CID 14407134
3-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]propanoic acid
CID 62217888
methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate
CID 51049667

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid (CID 53300854) is [1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(F)cc2)CC1.
What is the InChIKey of [1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
The InChIKey is FJMHCJNXEUSLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO2.C2HF3O2/c28-25-12-14-26(15-13-25)31-21-7-18-29-19-16-24(17-20-29)27(30,22-8-3-1-4-9-22)23-10-5-2-6-11-23;3-2(4,5)1(6)7/h1-6,8-15,24,30H,7,16-21H2;(H,6,7).
What are the key properties of [1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid?
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid has a molecular weight of 533.56 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).