2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid

C17H22FN3O4 — CID 52996954

IUPAC2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
SMILESCC(=O)N1CCN(CC(CC(=O)Nc2ccc(F)cc2)C(=O)O)CC1
InChIInChI=1S/C17H22FN3O4/c1-12(22)21-8-6-20(7-9-21)11-13(17(24)25)10-16(23)19-15-4-2-14(18)3-5-15/h2-5,13H,6-11H2,1H3,(H,19,23)(H,24,25)
InChIKeyVAOWIGYCTJMZRS-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.02
Rot. Bonds6

About 2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid

2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid (PubChem CID 52996954) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
PubChem CID52996954
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Name2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
SMILESCC(=O)N1CCN(CC(CC(=O)Nc2ccc(F)cc2)C(=O)O)CC1
InChIInChI=1S/C17H22FN3O4/c1-12(22)21-8-6-20(7-9-21)11-13(17(24)25)10-16(23)19-15-4-2-14(18)3-5-15/h2-5,13H,6-11H2,1H3,(H,19,23)(H,24,25)
InChIKeyVAOWIGYCTJMZRS-UHFFFAOYSA-N
XLogP1.02
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902827
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid
CID 95389358
(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902259
2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 52996918
(2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 52903066
4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 52996743
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
3-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108944941
(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648
(2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
CID 95388575
(2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95859297
4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 53369132

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid (CID 52996954) is 2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid is CC(=O)N1CCN(CC(CC(=O)Nc2ccc(F)cc2)C(=O)O)CC1.
What is the InChIKey of 2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid?
The InChIKey is VAOWIGYCTJMZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-12(22)21-8-6-20(7-9-21)11-13(17(24)25)10-16(23)19-15-4-2-14(18)3-5-15/h2-5,13H,6-11H2,1H3,(H,19,23)(H,24,25).
What are the key properties of 2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid?
2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid has a molecular weight of 351.38 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 52996954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).