(Z)-N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C22H17F3N2O3 — CID 67496179

About (Z)-N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 67496179) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is (Z)-N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 67496179
• Molecular Formula: C22H17F3N2O3
• Molecular Weight: 414.38 g/mol
• Exact Mass: 414.12
• IUPAC Name: (Z)-N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CC(=O)c1cccc(Cc2nc(NC(=O)/C=C\c3ccc(C(F)(F)F)cc3)co2)c1
• InChI: InChI=1S/C22H17F3N2O3/c1-14(28)17-4-2-3-16(11-17)12-21-27-19(13-30-21)26-20(29)10-7-15-5-8-18(9-6-15)22(23,24)25/h2-11,13H,12H2,1H3,(H,26,29)/b10-7-
• InChIKey: FIUXGEWQBUBWON-YFHOEESVSA-N
• XLogP: 5.14
• TPSA: 72.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.38
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (Z)-N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 67496179) is (Z)-N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (Z)-N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CC(=O)c1cccc(Cc2nc(NC(=O)/C=C\c3ccc(C(F)(F)F)cc3)co2)c1.

What is the InChIKey of (Z)-N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is FIUXGEWQBUBWON-YFHOEESVSA-N. The full InChI is InChI=1S/C22H17F3N2O3/c1-14(28)17-4-2-3-16(11-17)12-21-27-19(13-30-21)26-20(29)10-7-15-5-8-18(9-6-15)22(23,24)25/h2-11,13H,12H2,1H3,(H,26,29)/b10-7-.

What are the key properties of (Z)-N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

(Z)-N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 414.38 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 67496179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).