3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid

C22H25FN2O3 — CID 122100950

IUPAC3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(C(C(=O)Nc2ccc(F)cc2)c2ccccc2)C1
InChIInChI=1S/C22H25FN2O3/c23-18-9-11-19(12-10-18)24-22(28)21(17-6-2-1-3-7-17)25-14-4-5-16(15-25)8-13-20(26)27/h1-3,6-7,9-12,16,21H,4-5,8,13-15H2,(H,24,28)(H,26,27)
InChIKeyYSURGVDSHQUPPS-UHFFFAOYSA-N
MW384.45 g/mol
LogP4.08
Rot. Bonds7

About 3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid

3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid (PubChem CID 122100950) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid
PubChem CID122100950
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(C(C(=O)Nc2ccc(F)cc2)c2ccccc2)C1
InChIInChI=1S/C22H25FN2O3/c23-18-9-11-19(12-10-18)24-22(28)21(17-6-2-1-3-7-17)25-14-4-5-16(15-25)8-13-20(26)27/h1-3,6-7,9-12,16,21H,4-5,8,13-15H2,(H,24,28)(H,26,27)
InChIKeyYSURGVDSHQUPPS-UHFFFAOYSA-N
XLogP4.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3R)-3-(ethoxymethyl)pyrrolidin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 124777649
(2S)-N-(4-fluorophenyl)-2-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-2-phenylacetamide
CID 26047039
3-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid
CID 122100942
3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101314
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylacetamide
CID 112768856
3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101195
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-cyclopentylpropanoate
CID 78536179
(2S)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 32701204
3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65072375
1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 43062016
(2S)-N-(4-fluorophenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]-2-phenylacetamide
CID 124565294
(3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide
CID 9304552

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid (CID 122100950) is 3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid is O=C(O)CCC1CCCN(C(C(=O)Nc2ccc(F)cc2)c2ccccc2)C1.
What is the InChIKey of 3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid?
The InChIKey is YSURGVDSHQUPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c23-18-9-11-19(12-10-18)24-22(28)21(17-6-2-1-3-7-17)25-14-4-5-16(15-25)8-13-20(26)27/h1-3,6-7,9-12,16,21H,4-5,8,13-15H2,(H,24,28)(H,26,27).
What are the key properties of 3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid?
3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid has a molecular weight of 384.45 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 122100950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).