(Z)-2-cyano-N-(3-phenylpropyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide

C24H19F3N2O2 — CID 126227435

About (Z)-2-cyano-N-(3-phenylpropyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide

(Z)-2-cyano-N-(3-phenylpropyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide (PubChem CID 126227435) has the molecular formula C24H19F3N2O2 and a molecular weight of 424.42 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-phenylpropyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(3-phenylpropyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
• PubChem CID: 126227435
• Molecular Formula: C24H19F3N2O2
• Molecular Weight: 424.42 g/mol
• Exact Mass: 424.14
• IUPAC Name: (Z)-2-cyano-N-(3-phenylpropyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
• SMILES: N#C/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C24H19F3N2O2/c25-24(26,27)20-10-4-9-18(14-20)22-12-11-21(31-22)15-19(16-28)23(30)29-13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-12,14-15H,5,8,13H2,(H,29,30)/b19-15-
• InChIKey: NDCWJLJCICNLEU-CYVLTUHYSA-N
• XLogP: 5.62
• TPSA: 66.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.42
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-cyano-N-(3-phenylpropyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(3-phenylpropyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide (CID 126227435) is (Z)-2-cyano-N-(3-phenylpropyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-(3-phenylpropyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-(3-phenylpropyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide is N#C/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)NCCCc1ccccc1.

What is the InChIKey of (Z)-2-cyano-N-(3-phenylpropyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?

The InChIKey is NDCWJLJCICNLEU-CYVLTUHYSA-N. The full InChI is InChI=1S/C24H19F3N2O2/c25-24(26,27)20-10-4-9-18(14-20)22-12-11-21(31-22)15-19(16-28)23(30)29-13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-12,14-15H,5,8,13H2,(H,29,30)/b19-15-.

What are the key properties of (Z)-2-cyano-N-(3-phenylpropyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?

(Z)-2-cyano-N-(3-phenylpropyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide has a molecular weight of 424.42 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(3-phenylpropyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 126227435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).