(E)-3-[3-(4-fluorophenyl)-4-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

C19H20FN3O — CID 164627099

IUPAC(E)-3-[3-(4-fluorophenyl)-4-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccncc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FN3O/c1-22-10-12-23(13-11-22)19(24)7-4-16-8-9-21-14-18(16)15-2-5-17(20)6-3-15/h2-9,14H,10-13H2,1H3/b7-4+
InChIKeyRHZUQDZTLWTXBG-QPJJXVBHSA-N
MW325.39 g/mol
LogP2.67
Rot. Bonds3

About (E)-3-[3-(4-fluorophenyl)-4-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

(E)-3-[3-(4-fluorophenyl)-4-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 164627099) has the molecular formula C19H20FN3O and a molecular weight of 325.39 g/mol. Its IUPAC name is (E)-3-[3-(4-fluorophenyl)-4-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(4-fluorophenyl)-4-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID164627099
Molecular FormulaC19H20FN3O
Molecular Weight325.39 g/mol
Exact Mass325.16
IUPAC Name(E)-3-[3-(4-fluorophenyl)-4-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccncc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FN3O/c1-22-10-12-23(13-11-22)19(24)7-4-16-8-9-21-14-18(16)15-2-5-17(20)6-3-15/h2-9,14H,10-13H2,1H3/b7-4+
InChIKeyRHZUQDZTLWTXBG-QPJJXVBHSA-N
XLogP2.67
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
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 (E)-3-[3-(4-fluorophenyl)-4-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(4-fluorophenyl)-4-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (CID 164627099) is (E)-3-[3-(4-fluorophenyl)-4-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(4-fluorophenyl)-4-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(4-fluorophenyl)-4-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is CN1CCN(C(=O)/C=C/c2ccncc2-c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-3-[3-(4-fluorophenyl)-4-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is RHZUQDZTLWTXBG-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H20FN3O/c1-22-10-12-23(13-11-22)19(24)7-4-16-8-9-21-14-18(16)15-2-5-17(20)6-3-15/h2-9,14H,10-13H2,1H3/b7-4+.
What are the key properties of (E)-3-[3-(4-fluorophenyl)-4-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-[3-(4-fluorophenyl)-4-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 325.39 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-fluorophenyl)-4-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 164627099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).