3-[6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride

C21H22ClFN4O3 — CID 75067544

IUPAC3-[6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
SMILESCl.O=C(C=Cc1cccc(C=CC(=O)N2CCN(c3ccc(F)cc3)CC2)n1)NO
InChIInChI=1S/C21H21FN4O3.ClH/c22-16-4-8-19(9-5-16)25-12-14-26(15-13-25)21(28)11-7-18-3-1-2-17(23-18)6-10-20(27)24-29;/h1-11,29H,12-15H2,(H,24,27);1H
InChIKeyDNYUFLCEDBUSBL-UHFFFAOYSA-N
MW432.88 g/mol
LogP2.52
Rot. Bonds5

About 3-[6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride

3-[6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride (PubChem CID 75067544) has the molecular formula C21H22ClFN4O3 and a molecular weight of 432.88 g/mol. Its IUPAC name is 3-[6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name3-[6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
PubChem CID75067544
Molecular FormulaC21H22ClFN4O3
Molecular Weight432.88 g/mol
Exact Mass432.14
IUPAC Name3-[6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
SMILESCl.O=C(C=Cc1cccc(C=CC(=O)N2CCN(c3ccc(F)cc3)CC2)n1)NO
InChIInChI=1S/C21H21FN4O3.ClH/c22-16-4-8-19(9-5-16)25-12-14-26(15-13-25)21(28)11-7-18-3-1-2-17(23-18)6-10-20(27)24-29;/h1-11,29H,12-15H2,(H,24,27);1H
InChIKeyDNYUFLCEDBUSBL-UHFFFAOYSA-N
XLogP2.52
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 75067538
(E)-N-hydroxy-3-[6-[(E)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 44553645
3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 75067343
N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138
(E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
CID 58244899
(E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 44552937
N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide;hydrochloride
CID 173045059
(E)-N-hydroxy-3-[6-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 25206197
N-hydroxy-3-[6-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 74428632
3-(2-fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84925595
(E)-3-[6-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 44552941
(Z)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 2111510

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The IUPAC name of 3-[6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride (CID 75067544) is 3-[6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride.
What is the SMILES notation for 3-[6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The canonical SMILES for 3-[6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride is Cl.O=C(C=Cc1cccc(C=CC(=O)N2CCN(c3ccc(F)cc3)CC2)n1)NO.
What is the InChIKey of 3-[6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The InChIKey is DNYUFLCEDBUSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3.ClH/c22-16-4-8-19(9-5-16)25-12-14-26(15-13-25)21(28)11-7-18-3-1-2-17(23-18)6-10-20(27)24-29;/h1-11,29H,12-15H2,(H,24,27);1H.
What are the key properties of 3-[6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
3-[6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride has a molecular weight of 432.88 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride is sourced from PubChem (CID 75067544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).