4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid

C20H23FN4O3 — CID 52996743

IUPAC4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
SMILESO=C(CC(CN1CCN(c2ccccn2)CC1)C(=O)O)Nc1ccc(F)cc1
InChIInChI=1S/C20H23FN4O3/c21-16-4-6-17(7-5-16)23-19(26)13-15(20(27)28)14-24-9-11-25(12-10-24)18-3-1-2-8-22-18/h1-8,15H,9-14H2,(H,23,26)(H,27,28)
InChIKeyDSGUYJJYHOFCSE-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.07
Rot. Bonds7

About 4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid

4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid (PubChem CID 52996743) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is 4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid.

Molecular Properties

Compound Name4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
PubChem CID52996743
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
SMILESO=C(CC(CN1CCN(c2ccccn2)CC1)C(=O)O)Nc1ccc(F)cc1
InChIInChI=1S/C20H23FN4O3/c21-16-4-6-17(7-5-16)23-19(26)13-15(20(27)28)14-24-9-11-25(12-10-24)18-3-1-2-8-22-18/h1-8,15H,9-14H2,(H,23,26)(H,27,28)
InChIKeyDSGUYJJYHOFCSE-UHFFFAOYSA-N
XLogP2.07
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid with MolForge

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Related Compounds

4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 53370115
(2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 95390459
(2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 52901755
(2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 52903066
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902827
2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52996954
(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648
4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 53369388
(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902259
N-(4-fluorophenyl)-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 51143754
N-(4-fluorophenyl)-2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 108512673
(3S)-N-(4-fluorophenyl)-3-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]butanamide
CID 124515076

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid?
The IUPAC name of 4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid (CID 52996743) is 4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid.
What is the SMILES notation for 4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid?
The canonical SMILES for 4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid is O=C(CC(CN1CCN(c2ccccn2)CC1)C(=O)O)Nc1ccc(F)cc1.
What is the InChIKey of 4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid?
The InChIKey is DSGUYJJYHOFCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3/c21-16-4-6-17(7-5-16)23-19(26)13-15(20(27)28)14-24-9-11-25(12-10-24)18-3-1-2-8-22-18/h1-8,15H,9-14H2,(H,23,26)(H,27,28).
What are the key properties of 4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid?
4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid has a molecular weight of 386.43 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid is sourced from PubChem (CID 52996743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).