4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]butanoic acid

C14H19F3N4O3 — CID 122022897

IUPAC4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H19F3N4O3/c15-14(16,17)11-5-8-21(19-11)10-3-2-7-20(9-10)13(24)18-6-1-4-12(22)23/h5,8,10H,1-4,6-7,9H2,(H,18,24)(H,22,23)
InChIKeyDBARBKLHDFIGSW-UHFFFAOYSA-N
MW348.33 g/mol
LogP2.11
Rot. Bonds5

About 4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]butanoic acid

4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]butanoic acid (PubChem CID 122022897) has the molecular formula C14H19F3N4O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is 4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]butanoic acid
PubChem CID122022897
Molecular FormulaC14H19F3N4O3
Molecular Weight348.33 g/mol
Exact Mass348.14
IUPAC Name4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H19F3N4O3/c15-14(16,17)11-5-8-21(19-11)10-3-2-7-20(9-10)13(24)18-6-1-4-12(22)23/h5,8,10H,1-4,6-7,9H2,(H,18,24)(H,22,23)
InChIKeyDBARBKLHDFIGSW-UHFFFAOYSA-N
XLogP2.11
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]butanoic acid (CID 122022897) is 4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1.
What is the InChIKey of 4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]butanoic acid?
The InChIKey is DBARBKLHDFIGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O3/c15-14(16,17)11-5-8-21(19-11)10-3-2-7-20(9-10)13(24)18-6-1-4-12(22)23/h5,8,10H,1-4,6-7,9H2,(H,18,24)(H,22,23).
What are the key properties of 4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]butanoic acid?
4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]butanoic acid has a molecular weight of 348.33 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122022897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).