(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynamide

C13H7F3N2O2 — CID 54710947

IUPAC(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynamide
SMILESC#C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H7F3N2O2/c1-2-11(19)10(7-17)12(20)18-9-5-3-8(4-6-9)13(14,15)16/h1,3-6,19H,(H,18,20)/b11-10-
InChIKeyWZJQHLVRMUFYHZ-KHPPLWFESA-N
MW280.20 g/mol
LogP2.61
Rot. Bonds2

About (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynamide

(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynamide (PubChem CID 54710947) has the molecular formula C13H7F3N2O2 and a molecular weight of 280.20 g/mol. Its IUPAC name is (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynamide
PubChem CID54710947
Molecular FormulaC13H7F3N2O2
Molecular Weight280.20 g/mol
Exact Mass280.05
IUPAC Name(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynamide
SMILESC#C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H7F3N2O2/c1-2-11(19)10(7-17)12(20)18-9-5-3-8(4-6-9)13(14,15)16/h1,3-6,19H,(H,18,20)/b11-10-
InChIKeyWZJQHLVRMUFYHZ-KHPPLWFESA-N
XLogP2.61
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 52.61
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynamide?
The IUPAC name of (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynamide (CID 54710947) is (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynamide.
What is the SMILES notation for (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynamide?
The canonical SMILES for (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynamide is C#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]pent-2-en-4-ynamide?
The InChIKey is WZJQHLVRMUFYHZ-KHPPLWFESA-N. The full InChI is InChI=1S/C13H7F3N2O2/c1-2-11(19)10(7-17)12(20)18-9-5-3-8(4-6-9)13(14,15)16/h1,3-6,19H,(H,18,20)/b11-10-.
What are the key properties of (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynamide?
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynamide has a molecular weight of 280.20 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynamide is sourced from PubChem (CID 54710947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).