N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide

C28H27F3N2O6 — CID 66812156

About N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide

N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide (PubChem CID 66812156) has the molecular formula C28H27F3N2O6 and a molecular weight of 544.53 g/mol. Its IUPAC name is N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide.

Molecular Properties

• Compound Name: N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
• PubChem CID: 66812156
• Molecular Formula: C28H27F3N2O6
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.18
• IUPAC Name: N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
• SMILES: COc1ccc(CCOc2ccc(C(=O)NC(=Cc3ccc(OC(F)(F)F)cc3)C(=O)NCCO)cc2)cc1
• InChI: InChI=1S/C28H27F3N2O6/c1-37-22-8-2-19(3-9-22)14-17-38-23-12-6-21(7-13-23)26(35)33-25(27(36)32-15-16-34)18-20-4-10-24(11-5-20)39-28(29,30)31/h2-13,18,34H,14-17H2,1H3,(H,32,36)(H,33,35)
• InChIKey: NZYAWHHNETZVEE-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide?

The IUPAC name of N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide (CID 66812156) is N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide.

What is the SMILES notation for N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide?

The canonical SMILES for N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide is COc1ccc(CCOc2ccc(C(=O)NC(=Cc3ccc(OC(F)(F)F)cc3)C(=O)NCCO)cc2)cc1.

What is the InChIKey of N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide?

The InChIKey is NZYAWHHNETZVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O6/c1-37-22-8-2-19(3-9-22)14-17-38-23-12-6-21(7-13-23)26(35)33-25(27(36)32-15-16-34)18-20-4-10-24(11-5-20)39-28(29,30)31/h2-13,18,34H,14-17H2,1H3,(H,32,36)(H,33,35).

What are the key properties of N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide?

N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide has a molecular weight of 544.53 g/mol, XLogP of 4.09, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide is sourced from PubChem (CID 66812156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).