methyl 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

C15H17F3N2O2 — CID 68512732

IUPACmethyl 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C(F)(F)F)nc1N1CCCCC1
InChIInChI=1S/C15H17F3N2O2/c1-22-13(21)8-6-11-5-7-12(15(16,17)18)19-14(11)20-9-3-2-4-10-20/h5-8H,2-4,9-10H2,1H3
InChIKeyJTRNYHDKGJGXRI-UHFFFAOYSA-N
MW314.31 g/mol
LogP3.28
Rot. Bonds3

About methyl 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

methyl 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (PubChem CID 68512732) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is methyl 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
PubChem CID68512732
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Namemethyl 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C(F)(F)F)nc1N1CCCCC1
InChIInChI=1S/C15H17F3N2O2/c1-22-13(21)8-6-11-5-7-12(15(16,17)18)19-14(11)20-9-3-2-4-10-20/h5-8H,2-4,9-10H2,1H3
InChIKeyJTRNYHDKGJGXRI-UHFFFAOYSA-N
XLogP3.28
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
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 methyl 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (CID 68512732) is methyl 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is COC(=O)C=Cc1ccc(C(F)(F)F)nc1N1CCCCC1.
What is the InChIKey of methyl 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The InChIKey is JTRNYHDKGJGXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-22-13(21)8-6-11-5-7-12(15(16,17)18)19-14(11)20-9-3-2-4-10-20/h5-8H,2-4,9-10H2,1H3.
What are the key properties of methyl 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
methyl 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate has a molecular weight of 314.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 68512732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).