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

C21H25FN4O3 — CID 53368115

IUPAC4-(2-fluoroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
SMILESO=C(CC(CN1CCN(Cc2ccccn2)CC1)C(=O)O)Nc1ccccc1F
InChIInChI=1S/C21H25FN4O3/c22-18-6-1-2-7-19(18)24-20(27)13-16(21(28)29)14-25-9-11-26(12-10-25)15-17-5-3-4-8-23-17/h1-8,16H,9-15H2,(H,24,27)(H,28,29)
InChIKeyHENRDWCWAKQWJJ-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.07
Rot. Bonds8

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

4-(2-fluoroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid (PubChem CID 53368115) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-(2-fluoroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid.

Molecular Properties

Compound Name4-(2-fluoroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
PubChem CID53368115
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name4-(2-fluoroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
SMILESO=C(CC(CN1CCN(Cc2ccccn2)CC1)C(=O)O)Nc1ccccc1F
InChIInChI=1S/C21H25FN4O3/c22-18-6-1-2-7-19(18)24-20(27)13-16(21(28)29)14-25-9-11-26(12-10-25)15-17-5-3-4-8-23-17/h1-8,16H,9-15H2,(H,24,27)(H,28,29)
InChIKeyHENRDWCWAKQWJJ-UHFFFAOYSA-N
XLogP2.07
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 95390459
4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 53369388
(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 95388581
1-[(2-fluorophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine;oxalic acid
CID 2926624
4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 52996743
N-(2-chlorophenyl)-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanamide
CID 30138028
4-(pyridin-2-ylmethyl)-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
CID 113108369
N'-(2-fluorophenyl)-N-(pyridin-2-ylmethyl)propanediamide
CID 108947513
2-[4,6-dimethyl-2-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrimidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 124957751
(2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 52901755
3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230248
3,3-diphenyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 14960357

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid?
The IUPAC name of 4-(2-fluoroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid (CID 53368115) is 4-(2-fluoroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid.
What is the SMILES notation for 4-(2-fluoroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid?
The canonical SMILES for 4-(2-fluoroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid is O=C(CC(CN1CCN(Cc2ccccn2)CC1)C(=O)O)Nc1ccccc1F.
What is the InChIKey of 4-(2-fluoroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid?
The InChIKey is HENRDWCWAKQWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c22-18-6-1-2-7-19(18)24-20(27)13-16(21(28)29)14-25-9-11-26(12-10-25)15-17-5-3-4-8-23-17/h1-8,16H,9-15H2,(H,24,27)(H,28,29).
What are the key properties of 4-(2-fluoroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid?
4-(2-fluoroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid has a molecular weight of 400.45 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid is sourced from PubChem (CID 53368115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).