4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]phthalic acid

C33H32F3N5O6 — CID 73437141

About 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]phthalic acid

4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]phthalic acid (PubChem CID 73437141) has the molecular formula C33H32F3N5O6 and a molecular weight of 651.64 g/mol. Its IUPAC name is 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]phthalic acid.

Molecular Properties

• Compound Name: 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]phthalic acid
• PubChem CID: 73437141
• Molecular Formula: C33H32F3N5O6
• Molecular Weight: 651.64 g/mol
• Exact Mass: 651.23
• IUPAC Name: 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]phthalic acid
• SMILES: [H]/N=C(\N)c1cccc(C=CCN(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C33H32F3N5O6/c1-19(37)40-14-11-24(12-15-40)47-28-10-8-23(18-27(28)33(34,35)36)41(13-3-5-20-4-2-6-21(16-20)29(38)39)30(42)22-7-9-25(31(43)44)26(17-22)32(45)46/h2-10,16-18,24,37H,11-15H2,1H3,(H3,38,39)(H,43,44)(H,45,46)/b5-3?,37-19+
• InChIKey: XZNCKJGAEMMGKU-FOFBXRGNSA-N
• XLogP: 5.59
• TPSA: 181.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.64
LogP ≤ 5	5.59
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-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]phthalic acid?

The IUPAC name of 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]phthalic acid (CID 73437141) is 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]phthalic acid.

What is the SMILES notation for 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]phthalic acid?

The canonical SMILES for 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]phthalic acid is [H]/N=C(\N)c1cccc(C=CCN(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)c1.

What is the InChIKey of 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]phthalic acid?

The InChIKey is XZNCKJGAEMMGKU-FOFBXRGNSA-N. The full InChI is InChI=1S/C33H32F3N5O6/c1-19(37)40-14-11-24(12-15-40)47-28-10-8-23(18-27(28)33(34,35)36)41(13-3-5-20-4-2-6-21(16-20)29(38)39)30(42)22-7-9-25(31(43)44)26(17-22)32(45)46/h2-10,16-18,24,37H,11-15H2,1H3,(H3,38,39)(H,43,44)(H,45,46)/b5-3?,37-19+.

What are the key properties of 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]phthalic acid?

4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]phthalic acid has a molecular weight of 651.64 g/mol, XLogP of 5.59, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]phthalic acid is sourced from PubChem (CID 73437141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).