(2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid

C22H26FN3O4 — CID 52903066

IUPAC(2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
SMILESCOc1ccccc1N1CCN(C[C@@H](CC(=O)Nc2ccc(F)cc2)C(=O)O)CC1
InChIInChI=1S/C22H26FN3O4/c1-30-20-5-3-2-4-19(20)26-12-10-25(11-13-26)15-16(22(28)29)14-21(27)24-18-8-6-17(23)7-9-18/h2-9,16H,10-15H2,1H3,(H,24,27)(H,28,29)/t16-/m1/s1
InChIKeyGCYUDTLLNCZDHA-MRXNPFEDSA-N
MW415.47 g/mol
LogP2.69
Rot. Bonds8

About (2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid

(2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid (PubChem CID 52903066) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is (2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
PubChem CID52903066
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name(2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
SMILESCOc1ccccc1N1CCN(C[C@@H](CC(=O)Nc2ccc(F)cc2)C(=O)O)CC1
InChIInChI=1S/C22H26FN3O4/c1-30-20-5-3-2-4-19(20)26-12-10-25(11-13-26)15-16(22(28)29)14-21(27)24-18-8-6-17(23)7-9-18/h2-9,16H,10-15H2,1H3,(H,24,27)(H,28,29)/t16-/m1/s1
InChIKeyGCYUDTLLNCZDHA-MRXNPFEDSA-N
XLogP2.69
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52996954
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902827
4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 52996743
(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902259
(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-3-methylbutanamide
CID 112984474
4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 53369132
2-amino-1-(4-fluorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 70470498
N-(4-aminophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide;dihydrochloride
CID 175654262
methyl 3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanoate
CID 19433554
1-(4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone chloride
CID 53351715
N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 2653660

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid (CID 52903066) is (2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid is COc1ccccc1N1CCN(C[C@@H](CC(=O)Nc2ccc(F)cc2)C(=O)O)CC1.
What is the InChIKey of (2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid?
The InChIKey is GCYUDTLLNCZDHA-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-30-20-5-3-2-4-19(20)26-12-10-25(11-13-26)15-16(22(28)29)14-21(27)24-18-8-6-17(23)7-9-18/h2-9,16H,10-15H2,1H3,(H,24,27)(H,28,29)/t16-/m1/s1.
What are the key properties of (2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid?
(2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid has a molecular weight of 415.47 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 52903066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).