2-[[5-(4-amino-3-ethanimidoylphenyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-phenylethanol

C28H24F4N4O — CID 145192838

About 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-phenylethanol

2-[[5-(4-amino-3-ethanimidoylphenyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-phenylethanol (PubChem CID 145192838) has the molecular formula C28H24F4N4O and a molecular weight of 508.52 g/mol. Its IUPAC name is 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-phenylethanol.

Molecular Properties

• Compound Name: 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-phenylethanol
• PubChem CID: 145192838
• Molecular Formula: C28H24F4N4O
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.19
• IUPAC Name: 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-phenylethanol
• SMILES: [H]/N=C(\C)c1cc(-c2cc(NC(CO)c3ccccc3)cnc2-c2ccc(F)cc2C(F)(F)F)ccc1N
• InChI: InChI=1S/C28H24F4N4O/c1-16(33)22-11-18(7-10-25(22)34)23-13-20(36-26(15-37)17-5-3-2-4-6-17)14-35-27(23)21-9-8-19(29)12-24(21)28(30,31)32/h2-14,26,33,36-37H,15,34H2,1H3/b33-16+
• InChIKey: PLGVDXSTHNDDKJ-MHDJOFBISA-N
• XLogP: 6.69
• TPSA: 95.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-phenylethanol?

The IUPAC name of 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-phenylethanol (CID 145192838) is 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-phenylethanol.

What is the SMILES notation for 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-phenylethanol?

The canonical SMILES for 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-phenylethanol is [H]/N=C(\C)c1cc(-c2cc(NC(CO)c3ccccc3)cnc2-c2ccc(F)cc2C(F)(F)F)ccc1N.

What is the InChIKey of 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-phenylethanol?

The InChIKey is PLGVDXSTHNDDKJ-MHDJOFBISA-N. The full InChI is InChI=1S/C28H24F4N4O/c1-16(33)22-11-18(7-10-25(22)34)23-13-20(36-26(15-37)17-5-3-2-4-6-17)14-35-27(23)21-9-8-19(29)12-24(21)28(30,31)32/h2-14,26,33,36-37H,15,34H2,1H3/b33-16+.

What are the key properties of 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-phenylethanol?

2-[[5-(4-amino-3-ethanimidoylphenyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-phenylethanol has a molecular weight of 508.52 g/mol, XLogP of 6.69, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-amino-3-ethanimidoylphenyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-phenylethanol is sourced from PubChem (CID 145192838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).