2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

C27H33F4N5O3 — CID 89098442

About 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 89098442) has the molecular formula C27H33F4N5O3 and a molecular weight of 551.59 g/mol. Its IUPAC name is 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 89098442
• Molecular Formula: C27H33F4N5O3
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.25
• IUPAC Name: 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: [H]/N=C(\C(=O)NCC(F)(F)F)N(C(=C)c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCN(C)CC2)c(F)c1
• InChI: InChI=1S/C27H33F4N5O3/c1-16(2)20-12-21(24(38)13-23(20)37)17(3)36(25(32)26(39)33-15-27(29,30)31)19-6-5-18(22(28)11-19)14-35-9-7-34(4)8-10-35/h5-6,11-13,16,32,37-38H,3,7-10,14-15H2,1-2,4H3,(H,33,39)/b32-25+
• InChIKey: LZDPLFZEAUMAAB-WGPBWIAQSA-N
• XLogP: 4.24
• TPSA: 103.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
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 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (CID 89098442) is 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is [H]/N=C(\C(=O)NCC(F)(F)F)N(C(=C)c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCN(C)CC2)c(F)c1.

What is the InChIKey of 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is LZDPLFZEAUMAAB-WGPBWIAQSA-N. The full InChI is InChI=1S/C27H33F4N5O3/c1-16(2)20-12-21(24(38)13-23(20)37)17(3)36(25(32)26(39)33-15-27(29,30)31)19-6-5-18(22(28)11-19)14-35-9-7-34(4)8-10-35/h5-6,11-13,16,32,37-38H,3,7-10,14-15H2,1-2,4H3,(H,33,39)/b32-25+.

What are the key properties of 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 551.59 g/mol, XLogP of 4.24, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 89098442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).