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

C21H21FN4O3 — CID 44553310

IUPAC(E)-3-[6-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cccc(/C=C/C(=O)N2CCN(c3ccc(F)cc3)CC2)n1)NO
InChIInChI=1S/C21H21FN4O3/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)/b10-6+,11-7+
InChIKeyBNZYOJPFTYNLPX-JMQWPVDRSA-N
MW396.42 g/mol
LogP2.10
Rot. Bonds5

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

(E)-3-[6-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide (PubChem CID 44553310) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is (E)-3-[6-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
PubChem CID44553310
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name(E)-3-[6-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cccc(/C=C/C(=O)N2CCN(c3ccc(F)cc3)CC2)n1)NO
InChIInChI=1S/C21H21FN4O3/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)/b10-6+,11-7+
InChIKeyBNZYOJPFTYNLPX-JMQWPVDRSA-N
XLogP2.10
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[6-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide (CID 44553310) is (E)-3-[6-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[6-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[6-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1cccc(/C=C/C(=O)N2CCN(c3ccc(F)cc3)CC2)n1)NO.
What is the InChIKey of (E)-3-[6-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
The InChIKey is BNZYOJPFTYNLPX-JMQWPVDRSA-N. The full InChI is InChI=1S/C21H21FN4O3/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)/b10-6+,11-7+.
What are the key properties of (E)-3-[6-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
(E)-3-[6-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide has a molecular weight of 396.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 44553310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).