(2Z,4E)-2-cyano-3-hydroxy-5-phenylselanyl-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C19H13F3N2O2Se — CID 54716554

IUPAC(2Z,4E)-2-cyano-3-hydroxy-5-phenylselanyl-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESN#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(O)\C=C\[Se]c1ccccc1
InChIInChI=1S/C19H13F3N2O2Se/c20-19(21,22)13-6-8-14(9-7-13)24-18(26)16(12-23)17(25)10-11-27-15-4-2-1-3-5-15/h1-11,25H,(H,24,26)/b11-10+,17-16-
InChIKeyJQPGWIUXVPEEIJ-RMJOMTDHSA-N
MW437.28 g/mol
LogP3.52
Rot. Bonds5

About (2Z,4E)-2-cyano-3-hydroxy-5-phenylselanyl-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

(2Z,4E)-2-cyano-3-hydroxy-5-phenylselanyl-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 54716554) has the molecular formula C19H13F3N2O2Se and a molecular weight of 437.28 g/mol. Its IUPAC name is (2Z,4E)-2-cyano-3-hydroxy-5-phenylselanyl-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-2-cyano-3-hydroxy-5-phenylselanyl-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID54716554
Molecular FormulaC19H13F3N2O2Se
Molecular Weight437.28 g/mol
Exact Mass438.01
IUPAC Name(2Z,4E)-2-cyano-3-hydroxy-5-phenylselanyl-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESN#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(O)\C=C\[Se]c1ccccc1
InChIInChI=1S/C19H13F3N2O2Se/c20-19(21,22)13-6-8-14(9-7-13)24-18(26)16(12-23)17(25)10-11-27-15-4-2-1-3-5-15/h1-11,25H,(H,24,26)/b11-10+,17-16-
InChIKeyJQPGWIUXVPEEIJ-RMJOMTDHSA-N
XLogP3.52
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354
(Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54689640
(Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54735328
(E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid
CID 69449324
(Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54727447
(2Z,6E)-2-cyano-3,5-dihydroxy-7-phenyl-N-[4-(trifluoromethyl)phenyl]hepta-2,6-dienamide
CID 54704373
(Z)-2-cyano-3-hydroxy-5-methoxy-N-[4-(trifluoromethyl)phenyl]pent-2-enamide
CID 67840614
2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 67839956
(Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54710486
(2E)-2-cyano-2-hydroxyimino-N-[4-(trifluoromethyl)phenyl]acetamide
CID 51033251
2-benzylidene-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide
CID 5236437

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-cyano-3-hydroxy-5-phenylselanyl-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of (2Z,4E)-2-cyano-3-hydroxy-5-phenylselanyl-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 54716554) is (2Z,4E)-2-cyano-3-hydroxy-5-phenylselanyl-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-2-cyano-3-hydroxy-5-phenylselanyl-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-2-cyano-3-hydroxy-5-phenylselanyl-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(O)\C=C\[Se]c1ccccc1.
What is the InChIKey of (2Z,4E)-2-cyano-3-hydroxy-5-phenylselanyl-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is JQPGWIUXVPEEIJ-RMJOMTDHSA-N. The full InChI is InChI=1S/C19H13F3N2O2Se/c20-19(21,22)13-6-8-14(9-7-13)24-18(26)16(12-23)17(25)10-11-27-15-4-2-1-3-5-15/h1-11,25H,(H,24,26)/b11-10+,17-16-.
What are the key properties of (2Z,4E)-2-cyano-3-hydroxy-5-phenylselanyl-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
(2Z,4E)-2-cyano-3-hydroxy-5-phenylselanyl-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 437.28 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-cyano-3-hydroxy-5-phenylselanyl-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 54716554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).