(E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide

C20H20F3N3O3S — CID 145156888

IUPAC(E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1N1CCN(Sc2ccccc2OC(F)(F)F)CC1)NO
InChIInChI=1S/C20H20F3N3O3S/c21-20(22,23)29-17-7-3-4-8-18(17)30-26-13-11-25(12-14-26)16-6-2-1-5-15(16)9-10-19(27)24-28/h1-10,28H,11-14H2,(H,24,27)/b10-9+
InChIKeyRESZCSRVOZGXHQ-MDZDMXLPSA-N
MW439.46 g/mol
LogP3.93
Rot. Bonds6

About (E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 145156888) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide
PubChem CID145156888
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Name(E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1N1CCN(Sc2ccccc2OC(F)(F)F)CC1)NO
InChIInChI=1S/C20H20F3N3O3S/c21-20(22,23)29-17-7-3-4-8-18(17)30-26-13-11-25(12-14-26)16-6-2-1-5-15(16)9-10-19(27)24-28/h1-10,28H,11-14H2,(H,24,27)/b10-9+
InChIKeyRESZCSRVOZGXHQ-MDZDMXLPSA-N
XLogP3.93
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;(E)-3-[2-[4-[[6-(2-fluoropropan-2-yl)-3-pyridinyl]sulfanyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 145156855
(E)-3-[2-[4-(5-chlorothiophen-2-yl)sulfanylpiperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 145156878
(E)-3-[2-(4-formylpiperazin-1-yl)phenyl]-N-hydroxyprop-2-enamide
CID 166920810
(E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514032
(E)-N-hydroxy-3-[2-[4-(4,4,4-trifluorobutanoyl)piperidin-1-yl]phenyl]prop-2-enamide
CID 139382216
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 55616861
(E)-3-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514118
(E)-N-hydroxy-3-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 122514187
(E)-N-hydroxy-3-[2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide
CID 122514430
(E)-3-[2-[4-[2-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122513920
(E)-3-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122513951
(E)-N-hydroxy-3-[2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]imidazolidin-1-yl]phenyl]prop-2-enamide
CID 139382320

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide (CID 145156888) is (E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide is O=C(/C=C/c1ccccc1N1CCN(Sc2ccccc2OC(F)(F)F)CC1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide?
The InChIKey is RESZCSRVOZGXHQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c21-20(22,23)29-17-7-3-4-8-18(17)30-26-13-11-25(12-14-26)16-6-2-1-5-15(16)9-10-19(27)24-28/h1-10,28H,11-14H2,(H,24,27)/b10-9+.
What are the key properties of (E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 439.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 145156888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).