2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide

C24H21F9N2O2 — CID 76714297

About 2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide

2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 76714297) has the molecular formula C24H21F9N2O2 and a molecular weight of 540.43 g/mol. Its IUPAC name is 2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide
• PubChem CID: 76714297
• Molecular Formula: C24H21F9N2O2
• Molecular Weight: 540.43 g/mol
• Exact Mass: 540.15
• IUPAC Name: 2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide
• SMILES: CC(C)C(=O)NCc1ccc(C=CC(=O)NC(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C24H21F9N2O2/c1-13(2)21(37)34-12-16-8-6-14(10-18(16)23(28,29)30)7-9-19(36)35-20(24(31,32)33)15-4-3-5-17(11-15)22(25,26)27/h3-11,13,20H,12H2,1-2H3,(H,34,37)(H,35,36)
• InChIKey: JPFMGKZDIWDGEL-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.43
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide?

The IUPAC name of 2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide (CID 76714297) is 2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide.

What is the SMILES notation for 2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide?

The canonical SMILES for 2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide is CC(C)C(=O)NCc1ccc(C=CC(=O)NC(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide?

The InChIKey is JPFMGKZDIWDGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F9N2O2/c1-13(2)21(37)34-12-16-8-6-14(10-18(16)23(28,29)30)7-9-19(36)35-20(24(31,32)33)15-4-3-5-17(11-15)22(25,26)27/h3-11,13,20H,12H2,1-2H3,(H,34,37)(H,35,36).

What are the key properties of 2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide?

2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 540.43 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 76714297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).