(E)-N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide

C19H15F3N4O3 — CID 42645324

IUPAC(E)-N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(=O)c1ccc(Cn2ncc(NC(=O)/C=C/c3ccccc3C(F)(F)F)n2)o1
InChIInChI=1S/C19H15F3N4O3/c1-12(27)16-8-7-14(29-16)11-26-23-10-17(25-26)24-18(28)9-6-13-4-2-3-5-15(13)19(20,21)22/h2-10H,11H2,1H3,(H,24,25,28)/b9-6+
InChIKeyPWENYABGCRHAKH-RMKNXTFCSA-N
MW404.35 g/mol
LogP3.79
Rot. Bonds6

About (E)-N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 42645324) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is (E)-N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID42645324
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Name(E)-N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(=O)c1ccc(Cn2ncc(NC(=O)/C=C/c3ccccc3C(F)(F)F)n2)o1
InChIInChI=1S/C19H15F3N4O3/c1-12(27)16-8-7-14(29-16)11-26-23-10-17(25-26)24-18(28)9-6-13-4-2-3-5-15(13)19(20,21)22/h2-10H,11H2,1H3,(H,24,25,28)/b9-6+
InChIKeyPWENYABGCRHAKH-RMKNXTFCSA-N
XLogP3.79
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 42645324) is (E)-N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide is CC(=O)c1ccc(Cn2ncc(NC(=O)/C=C/c3ccccc3C(F)(F)F)n2)o1.
What is the InChIKey of (E)-N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is PWENYABGCRHAKH-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c1-12(27)16-8-7-14(29-16)11-26-23-10-17(25-26)24-18(28)9-6-13-4-2-3-5-15(13)19(20,21)22/h2-10H,11H2,1H3,(H,24,25,28)/b9-6+.
What are the key properties of (E)-N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 404.35 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 42645324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).