(E)-N-[(3-cyano-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide

C22H21F4N3O — CID 58111776

About (E)-N-[(3-cyano-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(3-cyano-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 58111776) has the molecular formula C22H21F4N3O and a molecular weight of 419.42 g/mol. Its IUPAC name is (E)-N-[(3-cyano-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(3-cyano-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 58111776
• Molecular Formula: C22H21F4N3O
• Molecular Weight: 419.42 g/mol
• Exact Mass: 419.16
• IUPAC Name: (E)-N-[(3-cyano-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CCCNc1cc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(F)c(C)c(C#N)c1
• InChI: InChI=1S/C22H21F4N3O/c1-3-8-28-20-11-18(22(24,25)26)6-4-16(20)5-7-21(30)29-13-15-9-17(12-27)14(2)19(23)10-15/h4-7,9-11,28H,3,8,13H2,1-2H3,(H,29,30)/b7-5+
• InChIKey: UTZWGDUPVXXFHT-FNORWQNLSA-N
• XLogP: 5.18
• TPSA: 64.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.42
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-cyano-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[(3-cyano-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide (CID 58111776) is (E)-N-[(3-cyano-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(3-cyano-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(3-cyano-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide is CCCNc1cc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(F)c(C)c(C#N)c1.

What is the InChIKey of (E)-N-[(3-cyano-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is UTZWGDUPVXXFHT-FNORWQNLSA-N. The full InChI is InChI=1S/C22H21F4N3O/c1-3-8-28-20-11-18(22(24,25)26)6-4-16(20)5-7-21(30)29-13-15-9-17(12-27)14(2)19(23)10-15/h4-7,9-11,28H,3,8,13H2,1-2H3,(H,29,30)/b7-5+.

What are the key properties of (E)-N-[(3-cyano-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[(3-cyano-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 419.42 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(3-cyano-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 58111776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).