4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid

C17H22FN3O4 — CID 122021551

IUPAC4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESCc1ccc(C(=O)N2CCN(C(=O)NCCCC(=O)O)CC2)cc1F
InChIInChI=1S/C17H22FN3O4/c1-12-4-5-13(11-14(12)18)16(24)20-7-9-21(10-8-20)17(25)19-6-2-3-15(22)23/h4-5,11H,2-3,6-10H2,1H3,(H,19,25)(H,22,23)
InChIKeyRORCULFFMJZIAC-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.47
Rot. Bonds5

About 4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid

4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid (PubChem CID 122021551) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is 4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid
PubChem CID122021551
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Name4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESCc1ccc(C(=O)N2CCN(C(=O)NCCCC(=O)O)CC2)cc1F
InChIInChI=1S/C17H22FN3O4/c1-12-4-5-13(11-14(12)18)16(24)20-7-9-21(10-8-20)17(25)19-6-2-3-15(22)23/h4-5,11H,2-3,6-10H2,1H3,(H,19,25)(H,22,23)
InChIKeyRORCULFFMJZIAC-UHFFFAOYSA-N
XLogP1.47
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021576
4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021281
4-(3-fluoro-4-methylbenzoyl)-N-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 47062417
3-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017791
N-(4-chlorophenyl)-4-(3-fluoro-4-methylbenzoyl)piperazine-1-carboxamide
CID 47049586
6-[(3-fluoro-4-methylbenzoyl)amino]hexanoic acid
CID 16787400
4-(3,4-difluorobenzoyl)-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110810845
3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid
CID 122017797
(3-fluoro-4-methylphenyl)-[4-(5-hydroxypentyl)piperazin-1-yl]methanone
CID 110923840
3-[[4-(4-hydroxybenzoyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122019335
N-(butylcarbamoyl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 55828275
[4-(aminomethyl)phenyl]-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119282079

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid (CID 122021551) is 4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid is Cc1ccc(C(=O)N2CCN(C(=O)NCCCC(=O)O)CC2)cc1F.
What is the InChIKey of 4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid?
The InChIKey is RORCULFFMJZIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-12-4-5-13(11-14(12)18)16(24)20-7-9-21(10-8-20)17(25)19-6-2-3-15(22)23/h4-5,11H,2-3,6-10H2,1H3,(H,19,25)(H,22,23).
What are the key properties of 4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid?
4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid has a molecular weight of 351.38 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122021551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).