methyl 2-[N-[3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate

C27H32F3N5O3 — CID 139942374

About methyl 2-[N-[3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate

methyl 2-[N-[3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate (PubChem CID 139942374) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is methyl 2-[N-[3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate.

Molecular Properties

• Compound Name: methyl 2-[N-[3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate
• PubChem CID: 139942374
• Molecular Formula: C27H32F3N5O3
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.25
• IUPAC Name: methyl 2-[N-[3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate
• SMILES: [H]/N=C(\N)c1cccc(C=CCN(CC(=O)OC)c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C27H32F3N5O3/c1-18(31)34-13-10-22(11-14-34)38-24-9-8-21(16-23(24)27(28,29)30)35(17-25(36)37-2)12-4-6-19-5-3-7-20(15-19)26(32)33/h3-9,15-16,22,31H,10-14,17H2,1-2H3,(H3,32,33)/b6-4?,31-18+
• InChIKey: LTBRWUNEVCWRDK-QLBTWBKRSA-N
• XLogP: 4.52
• TPSA: 115.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-[3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate?

The IUPAC name of methyl 2-[N-[3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate (CID 139942374) is methyl 2-[N-[3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate.

What is the SMILES notation for methyl 2-[N-[3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate?

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

What is the InChIKey of methyl 2-[N-[3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate?

The InChIKey is LTBRWUNEVCWRDK-QLBTWBKRSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c1-18(31)34-13-10-22(11-14-34)38-24-9-8-21(16-23(24)27(28,29)30)35(17-25(36)37-2)12-4-6-19-5-3-7-20(15-19)26(32)33/h3-9,15-16,22,31H,10-14,17H2,1-2H3,(H3,32,33)/b6-4?,31-18+.

What are the key properties of methyl 2-[N-[3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate?

methyl 2-[N-[3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate has a molecular weight of 531.58 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[N-[3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 139942374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).