4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(1-ethanimidoylpiperidin-4-yl)oxy-2-(trifluoromethyl)anilino]-4-oxobutanoic acid

C28H32F3N5O5 — CID 139942355

About 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(1-ethanimidoylpiperidin-4-yl)oxy-2-(trifluoromethyl)anilino]-4-oxobutanoic acid

4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(1-ethanimidoylpiperidin-4-yl)oxy-2-(trifluoromethyl)anilino]-4-oxobutanoic acid (PubChem CID 139942355) has the molecular formula C28H32F3N5O5 and a molecular weight of 575.59 g/mol. Its IUPAC name is 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(1-ethanimidoylpiperidin-4-yl)oxy-2-(trifluoromethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(1-ethanimidoylpiperidin-4-yl)oxy-2-(trifluoromethyl)anilino]-4-oxobutanoic acid
• PubChem CID: 139942355
• Molecular Formula: C28H32F3N5O5
• Molecular Weight: 575.59 g/mol
• Exact Mass: 575.24
• IUPAC Name: 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(1-ethanimidoylpiperidin-4-yl)oxy-2-(trifluoromethyl)anilino]-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)c1ccc(O)c(/C=C/CN(C(=O)CCC(=O)O)c2cccc(OC3CCN(/C(C)=N/[H])CC3)c2C(F)(F)F)c1
• InChI: InChI=1S/C28H32F3N5O5/c1-17(32)35-14-11-20(12-15-35)41-23-6-2-5-21(26(23)28(29,30)31)36(24(38)9-10-25(39)40)13-3-4-18-16-19(27(33)34)7-8-22(18)37/h2-8,16,20,32,37H,9-15H2,1H3,(H3,33,34)(H,39,40)/b4-3+,32-17+
• InChIKey: SRDRWZWZCMWQNV-YUWKNPPHSA-N
• XLogP: 4.45
• TPSA: 164.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.59
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(1-ethanimidoylpiperidin-4-yl)oxy-2-(trifluoromethyl)anilino]-4-oxobutanoic acid?

The IUPAC name of 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(1-ethanimidoylpiperidin-4-yl)oxy-2-(trifluoromethyl)anilino]-4-oxobutanoic acid (CID 139942355) is 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(1-ethanimidoylpiperidin-4-yl)oxy-2-(trifluoromethyl)anilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(1-ethanimidoylpiperidin-4-yl)oxy-2-(trifluoromethyl)anilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(1-ethanimidoylpiperidin-4-yl)oxy-2-(trifluoromethyl)anilino]-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(O)c(/C=C/CN(C(=O)CCC(=O)O)c2cccc(OC3CCN(/C(C)=N/[H])CC3)c2C(F)(F)F)c1.

What is the InChIKey of 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(1-ethanimidoylpiperidin-4-yl)oxy-2-(trifluoromethyl)anilino]-4-oxobutanoic acid?

The InChIKey is SRDRWZWZCMWQNV-YUWKNPPHSA-N. The full InChI is InChI=1S/C28H32F3N5O5/c1-17(32)35-14-11-20(12-15-35)41-23-6-2-5-21(26(23)28(29,30)31)36(24(38)9-10-25(39)40)13-3-4-18-16-19(27(33)34)7-8-22(18)37/h2-8,16,20,32,37H,9-15H2,1H3,(H3,33,34)(H,39,40)/b4-3+,32-17+.

What are the key properties of 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(1-ethanimidoylpiperidin-4-yl)oxy-2-(trifluoromethyl)anilino]-4-oxobutanoic acid?

4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(1-ethanimidoylpiperidin-4-yl)oxy-2-(trifluoromethyl)anilino]-4-oxobutanoic acid has a molecular weight of 575.59 g/mol, XLogP of 4.45, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(1-ethanimidoylpiperidin-4-yl)oxy-2-(trifluoromethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 139942355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).