4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid

C16H19FN4O3 — CID 122021566

IUPAC4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESN#Cc1c(F)cccc1N1CCN(C(=O)NCCCC(=O)O)CC1
InChIInChI=1S/C16H19FN4O3/c17-13-3-1-4-14(12(13)11-18)20-7-9-21(10-8-20)16(24)19-6-2-5-15(22)23/h1,3-4H,2,5-10H2,(H,19,24)(H,22,23)
InChIKeyBOTWVTGXCITBBE-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.39
Rot. Bonds5

About 4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid

4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid (PubChem CID 122021566) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid
PubChem CID122021566
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESN#Cc1c(F)cccc1N1CCN(C(=O)NCCCC(=O)O)CC1
InChIInChI=1S/C16H19FN4O3/c17-13-3-1-4-14(12(13)11-18)20-7-9-21(10-8-20)16(24)19-6-2-5-15(22)23/h1,3-4H,2,5-10H2,(H,19,24)(H,22,23)
InChIKeyBOTWVTGXCITBBE-UHFFFAOYSA-N
XLogP1.39
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122019322
4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122022378
4-(2-cyano-3-fluorophenyl)-N-(2-phenylbutyl)piperazine-1-carboxamide
CID 87000175
4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899
4-(2-fluorophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 27534631
4-(2-cyano-3-fluorophenyl)-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide
CID 128834281
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 38618980
4-[[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid
CID 122021856
2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile
CID 110923709
4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid
CID 122022218
2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 33284080

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid (CID 122021566) is 4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid is N#Cc1c(F)cccc1N1CCN(C(=O)NCCCC(=O)O)CC1.
What is the InChIKey of 4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid?
The InChIKey is BOTWVTGXCITBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3/c17-13-3-1-4-14(12(13)11-18)20-7-9-21(10-8-20)16(24)19-6-2-5-15(22)23/h1,3-4H,2,5-10H2,(H,19,24)(H,22,23).
What are the key properties of 4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid?
4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid has a molecular weight of 334.35 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122021566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).