(E)-N-[(1R)-1-(4-amino-3-fluorophenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide

C22H24F4N2O — CID 143840699

About (E)-N-[(1R)-1-(4-amino-3-fluorophenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(1R)-1-(4-amino-3-fluorophenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 143840699) has the molecular formula C22H24F4N2O and a molecular weight of 408.44 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(4-amino-3-fluorophenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(1R)-1-(4-amino-3-fluorophenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 143840699
• Molecular Formula: C22H24F4N2O
• Molecular Weight: 408.44 g/mol
• Exact Mass: 408.18
• IUPAC Name: (E)-N-[(1R)-1-(4-amino-3-fluorophenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CCCc1cc(C(F)(F)F)ccc1/C=C(\C)C(=O)N[C@H](C)c1ccc(N)c(F)c1
• InChI: InChI=1S/C22H24F4N2O/c1-4-5-16-11-18(22(24,25)26)8-6-17(16)10-13(2)21(29)28-14(3)15-7-9-20(27)19(23)12-15/h6-12,14H,4-5,27H2,1-3H3,(H,28,29)/b13-10+/t14-/m1/s1
• InChIKey: ZMRZFJFHLQHPOX-JWAFFJSPSA-N
• XLogP: 5.66
• TPSA: 55.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.44
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(4-amino-3-fluorophenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[(1R)-1-(4-amino-3-fluorophenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide (CID 143840699) is (E)-N-[(1R)-1-(4-amino-3-fluorophenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(1R)-1-(4-amino-3-fluorophenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(1R)-1-(4-amino-3-fluorophenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide is CCCc1cc(C(F)(F)F)ccc1/C=C(\C)C(=O)N[C@H](C)c1ccc(N)c(F)c1.

What is the InChIKey of (E)-N-[(1R)-1-(4-amino-3-fluorophenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is ZMRZFJFHLQHPOX-JWAFFJSPSA-N. The full InChI is InChI=1S/C22H24F4N2O/c1-4-5-16-11-18(22(24,25)26)8-6-17(16)10-13(2)21(29)28-14(3)15-7-9-20(27)19(23)12-15/h6-12,14H,4-5,27H2,1-3H3,(H,28,29)/b13-10+/t14-/m1/s1.

What are the key properties of (E)-N-[(1R)-1-(4-amino-3-fluorophenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[(1R)-1-(4-amino-3-fluorophenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 408.44 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(1R)-1-(4-amino-3-fluorophenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 143840699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).