(2Z,6E)-2-cyano-3,5-dihydroxy-7-phenyl-N-[4-(trifluoromethyl)phenyl]hepta-2,6-dienamide

C21H17F3N2O3 — CID 54704373

IUPAC(2Z,6E)-2-cyano-3,5-dihydroxy-7-phenyl-N-[4-(trifluoromethyl)phenyl]hepta-2,6-dienamide
SMILESN#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)CC(O)/C=C/c1ccccc1
InChIInChI=1S/C21H17F3N2O3/c22-21(23,24)15-7-9-16(10-8-15)26-20(29)18(13-25)19(28)12-17(27)11-6-14-4-2-1-3-5-14/h1-11,17,27-28H,12H2,(H,26,29)/b11-6+,19-18-
InChIKeyRPUSDDQYBRWEJM-PGHJNQPKSA-N
MW402.37 g/mol
LogP4.44
Rot. Bonds6

About (2Z,6E)-2-cyano-3,5-dihydroxy-7-phenyl-N-[4-(trifluoromethyl)phenyl]hepta-2,6-dienamide

(2Z,6E)-2-cyano-3,5-dihydroxy-7-phenyl-N-[4-(trifluoromethyl)phenyl]hepta-2,6-dienamide (PubChem CID 54704373) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is (2Z,6E)-2-cyano-3,5-dihydroxy-7-phenyl-N-[4-(trifluoromethyl)phenyl]hepta-2,6-dienamide.

Molecular Properties

Compound Name(2Z,6E)-2-cyano-3,5-dihydroxy-7-phenyl-N-[4-(trifluoromethyl)phenyl]hepta-2,6-dienamide
PubChem CID54704373
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name(2Z,6E)-2-cyano-3,5-dihydroxy-7-phenyl-N-[4-(trifluoromethyl)phenyl]hepta-2,6-dienamide
SMILESN#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)CC(O)/C=C/c1ccccc1
InChIInChI=1S/C21H17F3N2O3/c22-21(23,24)15-7-9-16(10-8-15)26-20(29)18(13-25)19(28)12-17(27)11-6-14-4-2-1-3-5-14/h1-11,17,27-28H,12H2,(H,26,29)/b11-6+,19-18-
InChIKeyRPUSDDQYBRWEJM-PGHJNQPKSA-N
XLogP4.44
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-5-cyclopropyl-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-enamide
CID 59890577
(E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid
CID 69449324
(E)-2-cyano-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]-7-trimethylsilylhept-2-en-6-ynamide
CID 69450462
(Z)-2-cyano-3-hydroxy-5-methoxy-N-[4-(trifluoromethyl)phenyl]pent-2-enamide
CID 67840614
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
(E,2R)-2-hydroxy-N-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-enamide
CID 11954690
(Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54689640
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hept-2-en-6-ynamide;methane
CID 157449407
(2Z,4E)-2-cyano-3-hydroxy-5-phenylselanyl-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 54716554
2-benzylidene-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide
CID 5236437
2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide
CID 67839989

Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-2-cyano-3,5-dihydroxy-7-phenyl-N-[4-(trifluoromethyl)phenyl]hepta-2,6-dienamide?
The IUPAC name of (2Z,6E)-2-cyano-3,5-dihydroxy-7-phenyl-N-[4-(trifluoromethyl)phenyl]hepta-2,6-dienamide (CID 54704373) is (2Z,6E)-2-cyano-3,5-dihydroxy-7-phenyl-N-[4-(trifluoromethyl)phenyl]hepta-2,6-dienamide.
What is the SMILES notation for (2Z,6E)-2-cyano-3,5-dihydroxy-7-phenyl-N-[4-(trifluoromethyl)phenyl]hepta-2,6-dienamide?
The canonical SMILES for (2Z,6E)-2-cyano-3,5-dihydroxy-7-phenyl-N-[4-(trifluoromethyl)phenyl]hepta-2,6-dienamide is N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)CC(O)/C=C/c1ccccc1.
What is the InChIKey of (2Z,6E)-2-cyano-3,5-dihydroxy-7-phenyl-N-[4-(trifluoromethyl)phenyl]hepta-2,6-dienamide?
The InChIKey is RPUSDDQYBRWEJM-PGHJNQPKSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c22-21(23,24)15-7-9-16(10-8-15)26-20(29)18(13-25)19(28)12-17(27)11-6-14-4-2-1-3-5-14/h1-11,17,27-28H,12H2,(H,26,29)/b11-6+,19-18-.
What are the key properties of (2Z,6E)-2-cyano-3,5-dihydroxy-7-phenyl-N-[4-(trifluoromethyl)phenyl]hepta-2,6-dienamide?
(2Z,6E)-2-cyano-3,5-dihydroxy-7-phenyl-N-[4-(trifluoromethyl)phenyl]hepta-2,6-dienamide has a molecular weight of 402.37 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-2-cyano-3,5-dihydroxy-7-phenyl-N-[4-(trifluoromethyl)phenyl]hepta-2,6-dienamide is sourced from PubChem (CID 54704373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).