N-cyclohexyl-3-[2-(2-fluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid

C31H39F4N3O7 — CID 68707503

About N-cyclohexyl-3-[2-(2-fluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid

N-cyclohexyl-3-[2-(2-fluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 68707503) has the molecular formula C31H39F4N3O7 and a molecular weight of 641.66 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-(2-fluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-cyclohexyl-3-[2-(2-fluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68707503
• Molecular Formula: C31H39F4N3O7
• Molecular Weight: 641.66 g/mol
• Exact Mass: 641.27
• IUPAC Name: N-cyclohexyl-3-[2-(2-fluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1COc2c(CCNCCN(C(=O)CCOCCc3ccccc3F)C3CCCCC3)ccc(O)c2N1
• InChI: InChI=1S/C29H38FN3O5.C2HF3O2/c30-24-9-5-4-6-21(24)13-18-37-19-14-27(36)33(23-7-2-1-3-8-23)17-16-31-15-12-22-10-11-25(34)28-29(22)38-20-26(35)32-28;3-2(4,5)1(6)7/h4-6,9-11,23,31,34H,1-3,7-8,12-20H2,(H,32,35);(H,6,7)
• InChIKey: UFFUNVAUHNGDOB-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.66
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[2-(2-fluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-cyclohexyl-3-[2-(2-fluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid (CID 68707503) is N-cyclohexyl-3-[2-(2-fluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-cyclohexyl-3-[2-(2-fluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-cyclohexyl-3-[2-(2-fluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1COc2c(CCNCCN(C(=O)CCOCCc3ccccc3F)C3CCCCC3)ccc(O)c2N1.

What is the InChIKey of N-cyclohexyl-3-[2-(2-fluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is UFFUNVAUHNGDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O5.C2HF3O2/c30-24-9-5-4-6-21(24)13-18-37-19-14-27(36)33(23-7-2-1-3-8-23)17-16-31-15-12-22-10-11-25(34)28-29(22)38-20-26(35)32-28;3-2(4,5)1(6)7/h4-6,9-11,23,31,34H,1-3,7-8,12-20H2,(H,32,35);(H,6,7).

What are the key properties of N-cyclohexyl-3-[2-(2-fluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?

N-cyclohexyl-3-[2-(2-fluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 641.66 g/mol, XLogP of 4.44, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-3-[2-(2-fluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68707503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).