5-[3-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C19H16F3NO2 — CID 90994441

IUPAC5-[3-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESNC(=O)C=CC=C(c1ccc(C(F)(F)F)cc1)c1cccc(CO)c1
InChIInChI=1S/C19H16F3NO2/c20-19(21,22)16-9-7-14(8-10-16)17(5-2-6-18(23)25)15-4-1-3-13(11-15)12-24/h1-11,24H,12H2,(H2,23,25)
InChIKeyDASWDFCIDCUOLP-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.67
Rot. Bonds5

About 5-[3-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

5-[3-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 90994441) has the molecular formula C19H16F3NO2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound Name5-[3-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID90994441
Molecular FormulaC19H16F3NO2
Molecular Weight347.34 g/mol
Exact Mass347.11
IUPAC Name5-[3-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESNC(=O)C=CC=C(c1ccc(C(F)(F)F)cc1)c1cccc(CO)c1
InChIInChI=1S/C19H16F3NO2/c20-19(21,22)16-9-7-14(8-10-16)17(5-2-6-18(23)25)15-4-1-3-13(11-15)12-24/h1-11,24H,12H2,(H2,23,25)
InChIKeyDASWDFCIDCUOLP-UHFFFAOYSA-N
XLogP3.67
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of 5-[3-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 90994441) is 5-[3-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for 5-[3-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for 5-[3-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is NC(=O)C=CC=C(c1ccc(C(F)(F)F)cc1)c1cccc(CO)c1.
What is the InChIKey of 5-[3-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is DASWDFCIDCUOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2/c20-19(21,22)16-9-7-14(8-10-16)17(5-2-6-18(23)25)15-4-1-3-13(11-15)12-24/h1-11,24H,12H2,(H2,23,25).
What are the key properties of 5-[3-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
5-[3-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 347.34 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 90994441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).