(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide

C22H21F3N4O3 — CID 44553306

IUPAC(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(/C=C/C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1)NO
InChIInChI=1S/C22H21F3N4O3/c23-22(24,25)16-4-8-19(9-5-16)28-12-14-29(15-13-28)21(31)11-7-18-3-1-2-17(26-18)6-10-20(30)27-32/h1-11,32H,12-15H2,(H,27,30)/b10-6+,11-7+
InChIKeyBUOWIRFGHDIWNP-JMQWPVDRSA-N
MW446.43 g/mol
LogP2.98
Rot. Bonds5

About (E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide

(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide (PubChem CID 44553306) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide
PubChem CID44553306
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(/C=C/C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1)NO
InChIInChI=1S/C22H21F3N4O3/c23-22(24,25)16-4-8-19(9-5-16)28-12-14-29(15-13-28)21(31)11-7-18-3-1-2-17(26-18)6-10-20(30)27-32/h1-11,32H,12-15H2,(H,27,30)/b10-6+,11-7+
InChIKeyBUOWIRFGHDIWNP-JMQWPVDRSA-N
XLogP2.98
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.98
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)-N-hydroxy-3-[6-[(E)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide (CID 44553306) is (E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide is O=C(/C=C/c1cccc(/C=C/C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide?
The InChIKey is BUOWIRFGHDIWNP-JMQWPVDRSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c23-22(24,25)16-4-8-19(9-5-16)28-12-14-29(15-13-28)21(31)11-7-18-3-1-2-17(26-18)6-10-20(30)27-32/h1-11,32H,12-15H2,(H,27,30)/b10-6+,11-7+.
What are the key properties of (E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide?
(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide has a molecular weight of 446.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 44553306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).