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

C14H15F3N2O2 — CID 68512847

IUPAC3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(F)(F)F)nc1N1CCCCC1
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)11-6-4-10(5-7-12(20)21)13(18-11)19-8-2-1-3-9-19/h4-7H,1-3,8-9H2,(H,20,21)
InChIKeyPDHQJNXUPUDDKW-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.19
Rot. Bonds3

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

3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 68512847) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID68512847
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(F)(F)F)nc1N1CCCCC1
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)11-6-4-10(5-7-12(20)21)13(18-11)19-8-2-1-3-9-19/h4-7H,1-3,8-9H2,(H,20,21)
InChIKeyPDHQJNXUPUDDKW-UHFFFAOYSA-N
XLogP3.19
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (CID 68512847) is 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(F)(F)F)nc1N1CCCCC1.
What is the InChIKey of 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is PDHQJNXUPUDDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c15-14(16,17)11-6-4-10(5-7-12(20)21)13(18-11)19-8-2-1-3-9-19/h4-7H,1-3,8-9H2,(H,20,21).
What are the key properties of 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 300.28 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68512847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).