(Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide

C25H17F3N2O4 — CID 17264983

About (Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide

(Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide (PubChem CID 17264983) has the molecular formula C25H17F3N2O4 and a molecular weight of 466.42 g/mol. Its IUPAC name is (Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide
• PubChem CID: 17264983
• Molecular Formula: C25H17F3N2O4
• Molecular Weight: 466.42 g/mol
• Exact Mass: 466.11
• IUPAC Name: (Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide
• SMILES: N#C/C(=C/c1cccc(OCc2cccc(C(F)(F)F)c2)c1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H17F3N2O4/c26-25(27,28)19-5-1-4-17(10-19)14-32-21-6-2-3-16(11-21)9-18(13-29)24(31)30-20-7-8-22-23(12-20)34-15-33-22/h1-12H,14-15H2,(H,30,31)/b18-9-
• InChIKey: MHZGRFOZWQFNLE-NVMNQCDNSA-N
• XLogP: 5.56
• TPSA: 80.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.42
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide?

The IUPAC name of (Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide (CID 17264983) is (Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide?

The canonical SMILES for (Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide is N#C/C(=C/c1cccc(OCc2cccc(C(F)(F)F)c2)c1)C(=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of (Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide?

The InChIKey is MHZGRFOZWQFNLE-NVMNQCDNSA-N. The full InChI is InChI=1S/C25H17F3N2O4/c26-25(27,28)19-5-1-4-17(10-19)14-32-21-6-2-3-16(11-21)9-18(13-29)24(31)30-20-7-8-22-23(12-20)34-15-33-22/h1-12H,14-15H2,(H,30,31)/b18-9-.

What are the key properties of (Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide?

(Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide has a molecular weight of 466.42 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 17264983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).