(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide

C21H15F3N2O2 — CID 24676756

IUPAC(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
SMILESN#CCOc1ccc(/C=C/C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H15F3N2O2/c22-21(23,24)18-5-1-3-17(15-18)4-2-13-26-20(27)11-8-16-6-9-19(10-7-16)28-14-12-25/h1,3,5-11,15H,13-14H2,(H,26,27)/b11-8+
InChIKeyVKMHZXBIRLIUDO-DHZHZOJOSA-N
MW384.36 g/mol
LogP3.79
Rot. Bonds5

About (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide

(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide (PubChem CID 24676756) has the molecular formula C21H15F3N2O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
PubChem CID24676756
Molecular FormulaC21H15F3N2O2
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Name(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
SMILESN#CCOc1ccc(/C=C/C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H15F3N2O2/c22-21(23,24)18-5-1-3-17(15-18)4-2-13-26-20(27)11-8-16-6-9-19(10-7-16)28-14-12-25/h1,3,5-11,15H,13-14H2,(H,26,27)/b11-8+
InChIKeyVKMHZXBIRLIUDO-DHZHZOJOSA-N
XLogP3.79
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
CID 24676759
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 78780303
(E)-3-(2-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
CID 24676762
(E)-3-(5-chlorothiophen-2-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
CID 24676799
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide
CID 90575878
2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenoxy]acetonitrile
CID 6215163
(E)-3-[4-(cyanomethoxy)phenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 26796222
(E)-3-[4-(cyanomethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 27174006
2-(3-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550585
N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 6887548
(E)-3-[4-(cyanomethoxy)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 26593794
3-[4-(cyanomethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide
CID 111485986

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide (CID 24676756) is (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide is N#CCOc1ccc(/C=C/C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide?
The InChIKey is VKMHZXBIRLIUDO-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H15F3N2O2/c22-21(23,24)18-5-1-3-17(15-18)4-2-13-26-20(27)11-8-16-6-9-19(10-7-16)28-14-12-25/h1,3,5-11,15H,13-14H2,(H,26,27)/b11-8+.
What are the key properties of (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide?
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide has a molecular weight of 384.36 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide is sourced from PubChem (CID 24676756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).