(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

C29H28F6N4O4 — CID 157449407

IUPAC(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
SMILESC.C.C#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1.C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H11F3N2O2.C12H9F3N2O2.2CH4/c1-2-3-4-13(21)12(9-19)14(22)20-11-7-5-10(6-8-11)15(16,17)18;1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15;;/h1,5-8,21H,3-4H2,(H,20,22);2-5,18H,1H3,(H,17,19);2*1H4/b13-12-;10-7-;;
InChIKeyBSPVFEFNCAZMPK-YQUXZXQASA-N
MW610.56 g/mol
LogP7.66
Rot. Bonds6

About (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

(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 (PubChem CID 157449407) has the molecular formula C29H28F6N4O4 and a molecular weight of 610.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157449407
Molecular FormulaC29H28F6N4O4
Molecular Weight610.56 g/mol
Exact Mass610.20
IUPAC Name(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
SMILESC.C.C#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1.C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H11F3N2O2.C12H9F3N2O2.2CH4/c1-2-3-4-13(21)12(9-19)14(22)20-11-7-5-10(6-8-11)15(16,17)18;1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15;;/h1,5-8,21H,3-4H2,(H,20,22);2-5,18H,1H3,(H,17,19);2*1H4/b13-12-;10-7-;;
InChIKeyBSPVFEFNCAZMPK-YQUXZXQASA-N
XLogP7.66
TPSA146.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.56
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', '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-(4-methylphenyl)hept-2-en-6-ynamide
CID 89331992
(Z)-2-cyano-3-hydroxy-5-methoxy-N-[4-(trifluoromethyl)phenyl]pent-2-enamide
CID 67840614
(E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid
CID 69449324
N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
CID 67933363
(Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54689640
(Z)-2-cyano-N-[4-(1-cycloprop-2-en-1-yl-1-fluoroethyl)phenyl]-3-hydroxybut-2-enamide
CID 163635628
(Z)-2-cyano-5-cyclopropyl-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-enamide
CID 59890577
(E)-2-cyano-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]-7-trimethylsilylhept-2-en-6-ynamide
CID 69450462
CID 173306226
CID 173306226
6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid
CID 58918775

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.C.C#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1.C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (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?
The InChIKey is BSPVFEFNCAZMPK-YQUXZXQASA-N. The full InChI is InChI=1S/C15H11F3N2O2.C12H9F3N2O2.2CH4/c1-2-3-4-13(21)12(9-19)14(22)20-11-7-5-10(6-8-11)15(16,17)18;1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15;;/h1,5-8,21H,3-4H2,(H,20,22);2-5,18H,1H3,(H,17,19);2*1H4/b13-12-;10-7-;;.
What are the key properties of (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?
(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 has a molecular weight of 610.56 g/mol, XLogP of 7.66, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157449407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).