(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[5-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-enamide

C20H15F3N4O2 — CID 51133038

IUPAC(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[5-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)Nc1ccc(-n2nncc2C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N4O2/c21-20(22,23)18-12-24-26-27(18)16-5-3-15(4-6-16)25-19(28)8-2-13-1-7-17-14(11-13)9-10-29-17/h1-8,11-12H,9-10H2,(H,25,28)/b8-2+
InChIKeyMPULDOSGNJCOJD-KRXBUXKQSA-N
MW400.36 g/mol
LogP3.87
Rot. Bonds4

About (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[5-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-enamide

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[5-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-enamide (PubChem CID 51133038) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[5-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[5-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-enamide
PubChem CID51133038
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[5-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)Nc1ccc(-n2nncc2C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N4O2/c21-20(22,23)18-12-24-26-27(18)16-5-3-15(4-6-16)25-19(28)8-2-13-1-7-17-14(11-13)9-10-29-17/h1-8,11-12H,9-10H2,(H,25,28)/b8-2+
InChIKeyMPULDOSGNJCOJD-KRXBUXKQSA-N
XLogP3.87
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471751
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-phenylprop-2-enamide
CID 17460201
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 33314257
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 17491868
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 55794950
(E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 35830940
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-(sulfamoylmethyl)phenyl]prop-2-enamide
CID 24632241
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9097940
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 24584279
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 104857759
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide
CID 115609965
3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
CID 4640056

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[5-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[5-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-enamide (CID 51133038) is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[5-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[5-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[5-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)CCO2)Nc1ccc(-n2nncc2C(F)(F)F)cc1.
What is the InChIKey of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[5-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-enamide?
The InChIKey is MPULDOSGNJCOJD-KRXBUXKQSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c21-20(22,23)18-12-24-26-27(18)16-5-3-15(4-6-16)25-19(28)8-2-13-1-7-17-14(11-13)9-10-29-17/h1-8,11-12H,9-10H2,(H,25,28)/b8-2+.
What are the key properties of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[5-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-enamide?
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[5-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-enamide has a molecular weight of 400.36 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[5-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 51133038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).