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

C30H31F3N2O6 — CID 66812201

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

N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-propan-2-yloxyphenyl)ethoxy]benzamide (PubChem CID 66812201) has the molecular formula C30H31F3N2O6 and a molecular weight of 572.58 g/mol. Its IUPAC name is N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-propan-2-yloxyphenyl)ethoxy]benzamide.

Molecular Properties

• Compound Name: N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-propan-2-yloxyphenyl)ethoxy]benzamide
• PubChem CID: 66812201
• Molecular Formula: C30H31F3N2O6
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.21
• IUPAC Name: N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-propan-2-yloxyphenyl)ethoxy]benzamide
• SMILES: CC(C)Oc1ccc(CCOc2ccc(C(=O)NC(=Cc3ccc(OC(F)(F)F)cc3)C(=O)NCCO)cc2)cc1
• InChI: InChI=1S/C30H31F3N2O6/c1-20(2)40-25-9-3-21(4-10-25)15-18-39-24-13-7-23(8-14-24)28(37)35-27(29(38)34-16-17-36)19-22-5-11-26(12-6-22)41-30(31,32)33/h3-14,19-20,36H,15-18H2,1-2H3,(H,34,38)(H,35,37)
• InChIKey: FOVRJGYYDGRCRG-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	4.87
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-propan-2-yloxyphenyl)ethoxy]benzamide?

The IUPAC name of N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-propan-2-yloxyphenyl)ethoxy]benzamide (CID 66812201) is N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)ethoxy]benzamide?

The canonical SMILES for N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-propan-2-yloxyphenyl)ethoxy]benzamide is CC(C)Oc1ccc(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-propan-2-yloxyphenyl)ethoxy]benzamide?

The InChIKey is FOVRJGYYDGRCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O6/c1-20(2)40-25-9-3-21(4-10-25)15-18-39-24-13-7-23(8-14-24)28(37)35-27(29(38)34-16-17-36)19-22-5-11-26(12-6-22)41-30(31,32)33/h3-14,19-20,36H,15-18H2,1-2H3,(H,34,38)(H,35,37).

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

N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-propan-2-yloxyphenyl)ethoxy]benzamide has a molecular weight of 572.58 g/mol, XLogP of 4.87, 13 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-propan-2-yloxyphenyl)ethoxy]benzamide is sourced from PubChem (CID 66812201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).