1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid

C24H30FNO3 — CID 12852626

IUPAC1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCCCOc2ccccc2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C24H30FNO3/c25-22-11-8-19(9-12-22)7-10-20-5-1-2-6-23(20)29-18-4-3-15-26-16-13-21(14-17-26)24(27)28/h1-2,5-6,8-9,11-12,21H,3-4,7,10,13-18H2,(H,27,28)
InChIKeyAPVCOJFGLQVZIM-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.57
Rot. Bonds10

About 1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid

1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid (PubChem CID 12852626) has the molecular formula C24H30FNO3 and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid
PubChem CID12852626
Molecular FormulaC24H30FNO3
Molecular Weight399.51 g/mol
Exact Mass399.22
IUPAC Name1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCCCOc2ccccc2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C24H30FNO3/c25-22-11-8-19(9-12-22)7-10-20-5-1-2-6-23(20)29-18-4-3-15-26-16-13-21(14-17-26)24(27)28/h1-2,5-6,8-9,11-12,21H,3-4,7,10,13-18H2,(H,27,28)
InChIKeyAPVCOJFGLQVZIM-UHFFFAOYSA-N
XLogP4.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.57
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

1-[4-[2-(2-phenylethyl)phenoxy]butyl]piperidine-4-carboxamide
CID 3055325
1-[4-[2-[2-(4-chlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxamide
CID 20544942
1-[4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid
CID 20544929
1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4641825
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
(3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 94918445
1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904523
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidine-4-carboxylic acid
CID 139851809
2-[2-(4-fluorophenyl)ethyl]benzoic acid
CID 22015801
4-[2-[2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid
CID 142049428
1-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]pyrrolidin-3-ol
CID 22441845
1-[2-[[6-(3-phenylpropoxy)-3-pyridinyl]oxy]ethyl]piperidine-4-carboxylic acid
CID 58723260

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid (CID 12852626) is 1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(CCCCOc2ccccc2CCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid?
The InChIKey is APVCOJFGLQVZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO3/c25-22-11-8-19(9-12-22)7-10-20-5-1-2-6-23(20)29-18-4-3-15-26-16-13-21(14-17-26)24(27)28/h1-2,5-6,8-9,11-12,21H,3-4,7,10,13-18H2,(H,27,28).
What are the key properties of 1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid?
1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid has a molecular weight of 399.51 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 12852626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).