3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

C13H14F3N3O2 — CID 68786202

IUPAC3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(F)(F)F)nc1N1CCNCC1
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)10-3-1-9(2-4-11(20)21)12(18-10)19-7-5-17-6-8-19/h1-4,17H,5-8H2,(H,20,21)
InChIKeyBUHLLMFBLRNPNR-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.61
Rot. Bonds3

About 3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 68786202) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID68786202
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(F)(F)F)nc1N1CCNCC1
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)10-3-1-9(2-4-11(20)21)12(18-10)19-7-5-17-6-8-19/h1-4,17H,5-8H2,(H,20,21)
InChIKeyBUHLLMFBLRNPNR-UHFFFAOYSA-N
XLogP1.61
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (CID 68786202) is 3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(F)(F)F)nc1N1CCNCC1.
What is the InChIKey of 3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is BUHLLMFBLRNPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-13(15,16)10-3-1-9(2-4-11(20)21)12(18-10)19-7-5-17-6-8-19/h1-4,17H,5-8H2,(H,20,21).
What are the key properties of 3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 301.27 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68786202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).