(E)-2-cyano-3-hydroxy-3-(2,2,3,3-tetramethylcyclopropyl)-N-[4-(trifluoromethyl)phenoxy]prop-2-enamide

C18H19F3N2O3 — CID 87588866

IUPAC(E)-2-cyano-3-hydroxy-3-(2,2,3,3-tetramethylcyclopropyl)-N-[4-(trifluoromethyl)phenoxy]prop-2-enamide
SMILESCC1(C)C(/C(O)=C(/C#N)C(=O)NOc2ccc(C(F)(F)F)cc2)C1(C)C
InChIInChI=1S/C18H19F3N2O3/c1-16(2)14(17(16,3)4)13(24)12(9-22)15(25)23-26-11-7-5-10(6-8-11)18(19,20)21/h5-8,14,24H,1-4H3,(H,23,25)/b13-12+
InChIKeyHLLYXWPHVCFKAM-OUKQBFOZSA-N
MW368.36 g/mol
LogP4.13
Rot. Bonds4

About (E)-2-cyano-3-hydroxy-3-(2,2,3,3-tetramethylcyclopropyl)-N-[4-(trifluoromethyl)phenoxy]prop-2-enamide

(E)-2-cyano-3-hydroxy-3-(2,2,3,3-tetramethylcyclopropyl)-N-[4-(trifluoromethyl)phenoxy]prop-2-enamide (PubChem CID 87588866) has the molecular formula C18H19F3N2O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is (E)-2-cyano-3-hydroxy-3-(2,2,3,3-tetramethylcyclopropyl)-N-[4-(trifluoromethyl)phenoxy]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-hydroxy-3-(2,2,3,3-tetramethylcyclopropyl)-N-[4-(trifluoromethyl)phenoxy]prop-2-enamide
PubChem CID87588866
Molecular FormulaC18H19F3N2O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Name(E)-2-cyano-3-hydroxy-3-(2,2,3,3-tetramethylcyclopropyl)-N-[4-(trifluoromethyl)phenoxy]prop-2-enamide
SMILESCC1(C)C(/C(O)=C(/C#N)C(=O)NOc2ccc(C(F)(F)F)cc2)C1(C)C
InChIInChI=1S/C18H19F3N2O3/c1-16(2)14(17(16,3)4)13(24)12(9-22)15(25)23-26-11-7-5-10(6-8-11)18(19,20)21/h5-8,14,24H,1-4H3,(H,23,25)/b13-12+
InChIKeyHLLYXWPHVCFKAM-OUKQBFOZSA-N
XLogP4.13
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 54.13
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-hydroxy-3-(2,2,3,3-tetramethylcyclopropyl)-N-[4-(trifluoromethyl)phenoxy]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-hydroxy-3-(2,2,3,3-tetramethylcyclopropyl)-N-[4-(trifluoromethyl)phenoxy]prop-2-enamide (CID 87588866) is (E)-2-cyano-3-hydroxy-3-(2,2,3,3-tetramethylcyclopropyl)-N-[4-(trifluoromethyl)phenoxy]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-hydroxy-3-(2,2,3,3-tetramethylcyclopropyl)-N-[4-(trifluoromethyl)phenoxy]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-hydroxy-3-(2,2,3,3-tetramethylcyclopropyl)-N-[4-(trifluoromethyl)phenoxy]prop-2-enamide is CC1(C)C(/C(O)=C(/C#N)C(=O)NOc2ccc(C(F)(F)F)cc2)C1(C)C.
What is the InChIKey of (E)-2-cyano-3-hydroxy-3-(2,2,3,3-tetramethylcyclopropyl)-N-[4-(trifluoromethyl)phenoxy]prop-2-enamide?
The InChIKey is HLLYXWPHVCFKAM-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H19F3N2O3/c1-16(2)14(17(16,3)4)13(24)12(9-22)15(25)23-26-11-7-5-10(6-8-11)18(19,20)21/h5-8,14,24H,1-4H3,(H,23,25)/b13-12+.
What are the key properties of (E)-2-cyano-3-hydroxy-3-(2,2,3,3-tetramethylcyclopropyl)-N-[4-(trifluoromethyl)phenoxy]prop-2-enamide?
(E)-2-cyano-3-hydroxy-3-(2,2,3,3-tetramethylcyclopropyl)-N-[4-(trifluoromethyl)phenoxy]prop-2-enamide has a molecular weight of 368.36 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-hydroxy-3-(2,2,3,3-tetramethylcyclopropyl)-N-[4-(trifluoromethyl)phenoxy]prop-2-enamide is sourced from PubChem (CID 87588866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).