(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

C18H13F3N2O2 — CID 729037

IUPAC(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N2O2/c1-25-14-8-6-12(7-9-14)10-13(11-22)17(24)23-16-5-3-2-4-15(16)18(19,20)21/h2-10H,1H3,(H,23,24)/b13-10+
InChIKeySOAGQGTZDTWLPW-JLHYYAGUSA-N
MW346.31 g/mol
LogP4.26
Rot. Bonds4

About (E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 729037) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID729037
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N2O2/c1-25-14-8-6-12(7-9-14)10-13(11-22)17(24)23-16-5-3-2-4-15(16)18(19,20)21/h2-10H,1H3,(H,23,24)/b13-10+
InChIKeySOAGQGTZDTWLPW-JLHYYAGUSA-N
XLogP4.26
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175521
(E)-2-cyano-3-(4-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19177181
(Z)-2-cyano-3-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005743
2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid
CID 6307896
(E)-2-cyano-3-(2-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175785
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
CID 8865341
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108828372
(E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 24505513
(E)-2-cyano-N-[2-(trifluoromethyl)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 27103001
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 46799380
(E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 17379835
(Z)-2-cyano-3-[3-(4-methoxyphenyl)pyrazolidin-4-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 52990182

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 729037) is (E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is SOAGQGTZDTWLPW-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c1-25-14-8-6-12(7-9-14)10-13(11-22)17(24)23-16-5-3-2-4-15(16)18(19,20)21/h2-10H,1H3,(H,23,24)/b13-10+.
What are the key properties of (E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 346.31 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 729037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).