3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide

C23H18F6N2O3 — CID 170150968

About 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide

3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide (PubChem CID 170150968) has the molecular formula C23H18F6N2O3 and a molecular weight of 484.40 g/mol. Its IUPAC name is 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide.

Molecular Properties

• Compound Name: 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide
• PubChem CID: 170150968
• Molecular Formula: C23H18F6N2O3
• Molecular Weight: 484.40 g/mol
• Exact Mass: 484.12
• IUPAC Name: 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide
• SMILES: Cc1cc(C(c2ccc(O)c(NC(=O)c3cccc(N)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
• InChI: InChI=1S/C23H18F6N2O3/c1-12-9-14(5-7-18(12)32)21(22(24,25)26,23(27,28)29)15-6-8-19(33)17(11-15)31-20(34)13-3-2-4-16(30)10-13/h2-11,32-33H,30H2,1H3,(H,31,34)
• InChIKey: UYFXGRUNTJXYTK-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 95.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.40
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide?

The IUPAC name of 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide (CID 170150968) is 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide.

What is the SMILES notation for 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide?

The canonical SMILES for 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide is Cc1cc(C(c2ccc(O)c(NC(=O)c3cccc(N)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O.

What is the InChIKey of 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide?

The InChIKey is UYFXGRUNTJXYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N2O3/c1-12-9-14(5-7-18(12)32)21(22(24,25)26,23(27,28)29)15-6-8-19(33)17(11-15)31-20(34)13-3-2-4-16(30)10-13/h2-11,32-33H,30H2,1H3,(H,31,34).

What are the key properties of 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide?

3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide has a molecular weight of 484.40 g/mol, XLogP of 5.65, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 170150968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).