4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid

C16H19ClFN3O4 — CID 122021281

IUPAC4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C16H19ClFN3O4/c17-11-3-4-12(13(18)10-11)15(24)20-6-8-21(9-7-20)16(25)19-5-1-2-14(22)23/h3-4,10H,1-2,5-9H2,(H,19,25)(H,22,23)
InChIKeyLUDKJMKGTFQMKN-UHFFFAOYSA-N
MW371.80 g/mol
LogP1.81
Rot. Bonds5

About 4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid

4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid (PubChem CID 122021281) has the molecular formula C16H19ClFN3O4 and a molecular weight of 371.80 g/mol. Its IUPAC name is 4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid
PubChem CID122021281
Molecular FormulaC16H19ClFN3O4
Molecular Weight371.80 g/mol
Exact Mass371.10
IUPAC Name4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C16H19ClFN3O4/c17-11-3-4-12(13(18)10-11)15(24)20-6-8-21(9-7-20)16(25)19-5-1-2-14(22)23/h3-4,10H,1-2,5-9H2,(H,19,25)(H,22,23)
InChIKeyLUDKJMKGTFQMKN-UHFFFAOYSA-N
XLogP1.81
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 51.81
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-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021551
N-[4-(4-chloroanilino)-4-oxobutyl]-4-(2-fluorobenzoyl)piperazine-1-carboxamide
CID 87036549
3-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
CID 62218001
N-butyl-2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]acetamide
CID 35359411
4-(2,4-difluorobenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812532
4-[(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022690
4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid
CID 122021772
N-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide
CID 166405673
2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823558
4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021576
4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647514

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid (CID 122021281) is 4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid?
The InChIKey is LUDKJMKGTFQMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O4/c17-11-3-4-12(13(18)10-11)15(24)20-6-8-21(9-7-20)16(25)19-5-1-2-14(22)23/h3-4,10H,1-2,5-9H2,(H,19,25)(H,22,23).
What are the key properties of 4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid?
4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid has a molecular weight of 371.80 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122021281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).