4-(4-fluorophenyl)-3-(1-naphthalen-2-ylethenoxy)piperidine-1-carboxylic acid

C24H22FNO3 — CID 22128025

IUPAC4-(4-fluorophenyl)-3-(1-naphthalen-2-ylethenoxy)piperidine-1-carboxylic acid
SMILESC=C(OC1CN(C(=O)O)CCC1c1ccc(F)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C24H22FNO3/c1-16(19-7-6-17-4-2-3-5-20(17)14-19)29-23-15-26(24(27)28)13-12-22(23)18-8-10-21(25)11-9-18/h2-11,14,22-23H,1,12-13,15H2,(H,27,28)
InChIKeyBTKMHXGYPGLEKP-UHFFFAOYSA-N
MW391.44 g/mol
LogP5.50
Rot. Bonds4

About 4-(4-fluorophenyl)-3-(1-naphthalen-2-ylethenoxy)piperidine-1-carboxylic acid

4-(4-fluorophenyl)-3-(1-naphthalen-2-ylethenoxy)piperidine-1-carboxylic acid (PubChem CID 22128025) has the molecular formula C24H22FNO3 and a molecular weight of 391.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(1-naphthalen-2-ylethenoxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(1-naphthalen-2-ylethenoxy)piperidine-1-carboxylic acid
PubChem CID22128025
Molecular FormulaC24H22FNO3
Molecular Weight391.44 g/mol
Exact Mass391.16
IUPAC Name4-(4-fluorophenyl)-3-(1-naphthalen-2-ylethenoxy)piperidine-1-carboxylic acid
SMILESC=C(OC1CN(C(=O)O)CCC1c1ccc(F)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C24H22FNO3/c1-16(19-7-6-17-4-2-3-5-20(17)14-19)29-23-15-26(24(27)28)13-12-22(23)18-8-10-21(25)11-9-18/h2-11,14,22-23H,1,12-13,15H2,(H,27,28)
InChIKeyBTKMHXGYPGLEKP-UHFFFAOYSA-N
XLogP5.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.44
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(1-naphthalen-2-ylethenoxy)piperidine-1-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-3-(1-naphthalen-2-ylethenoxy)piperidine-1-carboxylic acid (CID 22128025) is 4-(4-fluorophenyl)-3-(1-naphthalen-2-ylethenoxy)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(1-naphthalen-2-ylethenoxy)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-3-(1-naphthalen-2-ylethenoxy)piperidine-1-carboxylic acid is C=C(OC1CN(C(=O)O)CCC1c1ccc(F)cc1)c1ccc2ccccc2c1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(1-naphthalen-2-ylethenoxy)piperidine-1-carboxylic acid?
The InChIKey is BTKMHXGYPGLEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO3/c1-16(19-7-6-17-4-2-3-5-20(17)14-19)29-23-15-26(24(27)28)13-12-22(23)18-8-10-21(25)11-9-18/h2-11,14,22-23H,1,12-13,15H2,(H,27,28).
What are the key properties of 4-(4-fluorophenyl)-3-(1-naphthalen-2-ylethenoxy)piperidine-1-carboxylic acid?
4-(4-fluorophenyl)-3-(1-naphthalen-2-ylethenoxy)piperidine-1-carboxylic acid has a molecular weight of 391.44 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(1-naphthalen-2-ylethenoxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 22128025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).