8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid

C28H37F2NO3 — CID 67750378

IUPAC8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid
SMILESO=C(O)CCCCCCCC1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H37F2NO3/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)34-21-20-31-18-16-22(17-19-31)6-4-2-1-3-5-7-27(32)33/h8-15,22,28H,1-7,16-21H2,(H,32,33)
InChIKeyIPMGEZVOEURKRK-UHFFFAOYSA-N
MW473.60 g/mol
LogP6.60
Rot. Bonds14

About 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid

8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid (PubChem CID 67750378) has the molecular formula C28H37F2NO3 and a molecular weight of 473.60 g/mol. Its IUPAC name is 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid.

Molecular Properties

Compound Name8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid
PubChem CID67750378
Molecular FormulaC28H37F2NO3
Molecular Weight473.60 g/mol
Exact Mass473.27
IUPAC Name8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid
SMILESO=C(O)CCCCCCCC1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H37F2NO3/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)34-21-20-31-18-16-22(17-19-31)6-4-2-1-3-5-7-27(32)33/h8-15,22,28H,1-7,16-21H2,(H,32,33)
InChIKeyIPMGEZVOEURKRK-UHFFFAOYSA-N
XLogP6.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate
CID 19094159
3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid
CID 3046260
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidine-4-carboxylic acid
CID 139851809
ethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate
CID 54062144
3-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]propanoic acid;hydrochloride
CID 67831048
3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 12017337
3-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]propanoic acid
CID 62217888
ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate
CID 67750275
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidine
CID 11016872
1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidine
CID 10025195
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine
CID 11628203
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;butanedioic acid
CID 25002817

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid?
The IUPAC name of 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid (CID 67750378) is 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid.
What is the SMILES notation for 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid?
The canonical SMILES for 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid is O=C(O)CCCCCCCC1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid?
The InChIKey is IPMGEZVOEURKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2NO3/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)34-21-20-31-18-16-22(17-19-31)6-4-2-1-3-5-7-27(32)33/h8-15,22,28H,1-7,16-21H2,(H,32,33).
What are the key properties of 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid?
8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid has a molecular weight of 473.60 g/mol, XLogP of 6.60, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid is sourced from PubChem (CID 67750378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).