N-[3-fluoro-2-hydroxy-5-[2,2,2-trifluoro-1-[3-fluoro-4-hydroxy-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide

C29H23F5N2O3 — CID 169074136

About N-[3-fluoro-2-hydroxy-5-[2,2,2-trifluoro-1-[3-fluoro-4-hydroxy-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide

N-[3-fluoro-2-hydroxy-5-[2,2,2-trifluoro-1-[3-fluoro-4-hydroxy-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide (PubChem CID 169074136) has the molecular formula C29H23F5N2O3 and a molecular weight of 542.50 g/mol. Its IUPAC name is N-[3-fluoro-2-hydroxy-5-[2,2,2-trifluoro-1-[3-fluoro-4-hydroxy-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[3-fluoro-2-hydroxy-5-[2,2,2-trifluoro-1-[3-fluoro-4-hydroxy-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide
• PubChem CID: 169074136
• Molecular Formula: C29H23F5N2O3
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.16
• IUPAC Name: N-[3-fluoro-2-hydroxy-5-[2,2,2-trifluoro-1-[3-fluoro-4-hydroxy-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide
• SMILES: CNc1cc(C(c2cc(F)c(O)c(NC(=O)c3ccc(-c4ccc(C)cc4)cc3)c2)C(F)(F)F)cc(F)c1O
• InChI: InChI=1S/C29H23F5N2O3/c1-15-3-5-16(6-4-15)17-7-9-18(10-8-17)28(39)36-24-14-20(12-22(31)27(24)38)25(29(32,33)34)19-11-21(30)26(37)23(13-19)35-2/h3-14,25,35,37-38H,1-2H3,(H,36,39)
• InChIKey: XQUOZFZOBUUBBY-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 81.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.50
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-2-hydroxy-5-[2,2,2-trifluoro-1-[3-fluoro-4-hydroxy-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide?

The IUPAC name of N-[3-fluoro-2-hydroxy-5-[2,2,2-trifluoro-1-[3-fluoro-4-hydroxy-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide (CID 169074136) is N-[3-fluoro-2-hydroxy-5-[2,2,2-trifluoro-1-[3-fluoro-4-hydroxy-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide.

What is the SMILES notation for N-[3-fluoro-2-hydroxy-5-[2,2,2-trifluoro-1-[3-fluoro-4-hydroxy-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide?

The canonical SMILES for N-[3-fluoro-2-hydroxy-5-[2,2,2-trifluoro-1-[3-fluoro-4-hydroxy-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide is CNc1cc(C(c2cc(F)c(O)c(NC(=O)c3ccc(-c4ccc(C)cc4)cc3)c2)C(F)(F)F)cc(F)c1O.

What is the InChIKey of N-[3-fluoro-2-hydroxy-5-[2,2,2-trifluoro-1-[3-fluoro-4-hydroxy-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide?

The InChIKey is XQUOZFZOBUUBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F5N2O3/c1-15-3-5-16(6-4-15)17-7-9-18(10-8-17)28(39)36-24-14-20(12-22(31)27(24)38)25(29(32,33)34)19-11-21(30)26(37)23(13-19)35-2/h3-14,25,35,37-38H,1-2H3,(H,36,39).

What are the key properties of N-[3-fluoro-2-hydroxy-5-[2,2,2-trifluoro-1-[3-fluoro-4-hydroxy-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide?

N-[3-fluoro-2-hydroxy-5-[2,2,2-trifluoro-1-[3-fluoro-4-hydroxy-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide has a molecular weight of 542.50 g/mol, XLogP of 7.34, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-2-hydroxy-5-[2,2,2-trifluoro-1-[3-fluoro-4-hydroxy-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide is sourced from PubChem (CID 169074136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).