(E)-N-hydroxy-3-[2-[4-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylamino]piperidin-1-yl]phenyl]prop-2-enamide

C22H26F3N3O2 — CID 166920830

IUPAC(E)-N-hydroxy-3-[2-[4-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylamino]piperidin-1-yl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1N1CCC(NCC2=CCCC(C(F)(F)F)=C2)CC1)NO
InChIInChI=1S/C22H26F3N3O2/c23-22(24,25)18-6-3-4-16(14-18)15-26-19-10-12-28(13-11-19)20-7-2-1-5-17(20)8-9-21(29)27-30/h1-2,4-5,7-9,14,19,26,30H,3,6,10-13,15H2,(H,27,29)/b9-8+
InChIKeyATUGATXSNKMEDI-CMDGGOBGSA-N
MW421.46 g/mol
LogP3.97
Rot. Bonds6

About (E)-N-hydroxy-3-[2-[4-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylamino]piperidin-1-yl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[2-[4-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylamino]piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 166920830) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[2-[4-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylamino]piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[2-[4-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylamino]piperidin-1-yl]phenyl]prop-2-enamide
PubChem CID166920830
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Name(E)-N-hydroxy-3-[2-[4-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylamino]piperidin-1-yl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1N1CCC(NCC2=CCCC(C(F)(F)F)=C2)CC1)NO
InChIInChI=1S/C22H26F3N3O2/c23-22(24,25)18-6-3-4-16(14-18)15-26-19-10-12-28(13-11-19)20-7-2-1-5-17(20)8-9-21(29)27-30/h1-2,4-5,7-9,14,19,26,30H,3,6,10-13,15H2,(H,27,29)/b9-8+
InChIKeyATUGATXSNKMEDI-CMDGGOBGSA-N
XLogP3.97
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(E)-N-hydroxy-3-[2-[4-(4,4,4-trifluorobutanoyl)piperidin-1-yl]phenyl]prop-2-enamide
CID 139382216
(E)-3-[2-(4-formylpiperazin-1-yl)phenyl]-N-hydroxyprop-2-enamide
CID 166920810
(E)-3-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514118
(E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514160
1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[(1-methylpyrazol-3-yl)-sulfinoamino]piperidine
CID 155210645
1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[pentyl(sulfinato)amino]piperidine
CID 174881146
(E)-N-hydroxy-3-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 122514187
(E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide
CID 145156888
(E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514032
(E)-3-[2-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514284
(E)-3-[2-(4-aminopiperidin-1-yl)phenyl]-N-methylprop-2-enamide
CID 145156882
(E)-3-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122513951

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[2-[4-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylamino]piperidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[2-[4-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylamino]piperidin-1-yl]phenyl]prop-2-enamide (CID 166920830) is (E)-N-hydroxy-3-[2-[4-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylamino]piperidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[2-[4-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylamino]piperidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[2-[4-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylamino]piperidin-1-yl]phenyl]prop-2-enamide is O=C(/C=C/c1ccccc1N1CCC(NCC2=CCCC(C(F)(F)F)=C2)CC1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[2-[4-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylamino]piperidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is ATUGATXSNKMEDI-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H26F3N3O2/c23-22(24,25)18-6-3-4-16(14-18)15-26-19-10-12-28(13-11-19)20-7-2-1-5-17(20)8-9-21(29)27-30/h1-2,4-5,7-9,14,19,26,30H,3,6,10-13,15H2,(H,27,29)/b9-8+.
What are the key properties of (E)-N-hydroxy-3-[2-[4-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylamino]piperidin-1-yl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[2-[4-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylamino]piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 421.46 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[2-[4-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylamino]piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166920830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).