bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid

C29H31F2NO6 — CID 23036403

IUPACbis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid
SMILESO=C(O)C(=O)O.OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C27H29F2NO2.C2H2O4/c28-24-11-7-21(8-12-24)27(31,22-9-13-25(29)14-10-22)23-15-18-30(19-16-23)17-4-20-32-26-5-2-1-3-6-26;3-1(4)2(5)6/h1-3,5-14,23,31H,4,15-20H2;(H,3,4)(H,5,6)
InChIKeyQYFDDAQLAKUXHU-UHFFFAOYSA-N
MW527.56 g/mol
LogP4.54
Rot. Bonds8

About bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid

bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid (PubChem CID 23036403) has the molecular formula C29H31F2NO6 and a molecular weight of 527.56 g/mol. Its IUPAC name is bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid.

Molecular Properties

Compound Namebis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid
PubChem CID23036403
Molecular FormulaC29H31F2NO6
Molecular Weight527.56 g/mol
Exact Mass527.21
IUPAC Namebis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid
SMILESO=C(O)C(=O)O.OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C27H29F2NO2.C2H2O4/c28-24-11-7-21(8-12-24)27(31,22-9-13-25(29)14-10-22)23-15-18-30(19-16-23)17-4-20-32-26-5-2-1-3-6-26;3-1(4)2(5)6/h1-3,5-14,23,31H,4,15-20H2;(H,3,4)(H,5,6)
InChIKeyQYFDDAQLAKUXHU-UHFFFAOYSA-N
XLogP4.54
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
CID 53300854
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-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol
CID 44907120
ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate
CID 14407134
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
CID 14407140
methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate
CID 51049667
5-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]pentyl N-methylcarbamate
CID 15042256
diphenyl-[1-[3-(4-pyridin-3-ylphenoxy)propyl]piperidin-4-yl]methanol
CID 51003630
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone
CID 14407099
methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid
CID 53300849
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid?
The IUPAC name of bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid (CID 23036403) is bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid.
What is the SMILES notation for bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid?
The canonical SMILES for bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid is O=C(O)C(=O)O.OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccccc2)CC1.
What is the InChIKey of bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid?
The InChIKey is QYFDDAQLAKUXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2NO2.C2H2O4/c28-24-11-7-21(8-12-24)27(31,22-9-13-25(29)14-10-22)23-15-18-30(19-16-23)17-4-20-32-26-5-2-1-3-6-26;3-1(4)2(5)6/h1-3,5-14,23,31H,4,15-20H2;(H,3,4)(H,5,6).
What are the key properties of bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid?
bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid has a molecular weight of 527.56 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid is sourced from PubChem (CID 23036403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).