(E)-2-cyano-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]-7-trimethylsilylhept-2-en-6-ynamide

C18H19F3N2O3Si — CID 69450462

IUPAC(E)-2-cyano-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]-7-trimethylsilylhept-2-en-6-ynamide
SMILESC[Si](C)(C)C#CC(O)C/C(O)=C(/C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N2O3Si/c1-27(2,3)9-8-14(24)10-16(25)15(11-22)17(26)23-13-6-4-12(5-7-13)18(19,20)21/h4-7,14,24-25H,10H2,1-3H3,(H,23,26)/b16-15+
InChIKeyKRFUUFMQDAVHRI-FOCLMDBBSA-N
MW396.44 g/mol
LogP3.61
Rot. Bonds4

About (E)-2-cyano-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]-7-trimethylsilylhept-2-en-6-ynamide

(E)-2-cyano-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]-7-trimethylsilylhept-2-en-6-ynamide (PubChem CID 69450462) has the molecular formula C18H19F3N2O3Si and a molecular weight of 396.44 g/mol. Its IUPAC name is (E)-2-cyano-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]-7-trimethylsilylhept-2-en-6-ynamide.

Molecular Properties

Compound Name(E)-2-cyano-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]-7-trimethylsilylhept-2-en-6-ynamide
PubChem CID69450462
Molecular FormulaC18H19F3N2O3Si
Molecular Weight396.44 g/mol
Exact Mass396.11
IUPAC Name(E)-2-cyano-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]-7-trimethylsilylhept-2-en-6-ynamide
SMILESC[Si](C)(C)C#CC(O)C/C(O)=C(/C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N2O3Si/c1-27(2,3)9-8-14(24)10-16(25)15(11-22)17(26)23-13-6-4-12(5-7-13)18(19,20)21/h4-7,14,24-25H,10H2,1-3H3,(H,23,26)/b16-15+
InChIKeyKRFUUFMQDAVHRI-FOCLMDBBSA-N
XLogP3.61
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.61
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
(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
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354
(E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid
CID 69449324
(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;(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hept-2-en-6-ynamide;methane
CID 157449407
(Z)-2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide
CID 67839983
2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide
CID 67839989
(Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54710486
(Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54727447

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]-7-trimethylsilylhept-2-en-6-ynamide?
The IUPAC name of (E)-2-cyano-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]-7-trimethylsilylhept-2-en-6-ynamide (CID 69450462) is (E)-2-cyano-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]-7-trimethylsilylhept-2-en-6-ynamide.
What is the SMILES notation for (E)-2-cyano-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]-7-trimethylsilylhept-2-en-6-ynamide?
The canonical SMILES for (E)-2-cyano-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]-7-trimethylsilylhept-2-en-6-ynamide is C[Si](C)(C)C#CC(O)C/C(O)=C(/C#N)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-2-cyano-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]-7-trimethylsilylhept-2-en-6-ynamide?
The InChIKey is KRFUUFMQDAVHRI-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H19F3N2O3Si/c1-27(2,3)9-8-14(24)10-16(25)15(11-22)17(26)23-13-6-4-12(5-7-13)18(19,20)21/h4-7,14,24-25H,10H2,1-3H3,(H,23,26)/b16-15+.
What are the key properties of (E)-2-cyano-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]-7-trimethylsilylhept-2-en-6-ynamide?
(E)-2-cyano-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]-7-trimethylsilylhept-2-en-6-ynamide has a molecular weight of 396.44 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]-7-trimethylsilylhept-2-en-6-ynamide is sourced from PubChem (CID 69450462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).