(E)-3-(4-hydroxyphenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one

C19H18F3N3O2 — CID 59912790

IUPAC(E)-3-(4-hydroxyphenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)16-2-1-9-23-18(16)25-12-10-24(11-13-25)17(27)8-5-14-3-6-15(26)7-4-14/h1-9,26H,10-13H2/b8-5+
InChIKeyLUEABEGQUSKUJV-VMPITWQZSA-N
MW377.37 g/mol
LogP3.17
Rot. Bonds3

About (E)-3-(4-hydroxyphenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-hydroxyphenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 59912790) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is (E)-3-(4-hydroxyphenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-hydroxyphenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID59912790
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name(E)-3-(4-hydroxyphenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)16-2-1-9-23-18(16)25-12-10-24(11-13-25)17(27)8-5-14-3-6-15(26)7-4-14/h1-9,26H,10-13H2/b8-5+
InChIKeyLUEABEGQUSKUJV-VMPITWQZSA-N
XLogP3.17
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
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 (E)-3-(4-hydroxyphenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-hydroxyphenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (CID 59912790) is (E)-3-(4-hydroxyphenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-hydroxyphenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-hydroxyphenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(O)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of (E)-3-(4-hydroxyphenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LUEABEGQUSKUJV-VMPITWQZSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c20-19(21,22)16-2-1-9-23-18(16)25-12-10-24(11-13-25)17(27)8-5-14-3-6-15(26)7-4-14/h1-9,26H,10-13H2/b8-5+.
What are the key properties of (E)-3-(4-hydroxyphenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-hydroxyphenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 377.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxyphenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 59912790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).