tert-butyl 4-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine

C61H59F8N5O5 — CID 161233003

About tert-butyl 4-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine

tert-butyl 4-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine (PubChem CID 161233003) has the molecular formula C61H59F8N5O5 and a molecular weight of 1094.16 g/mol. Its IUPAC name is tert-butyl 4-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine
• PubChem CID: 161233003
• Molecular Formula: C61H59F8N5O5
• Molecular Weight: 1094.16 g/mol
• Exact Mass: 1093.44
• IUPAC Name: tert-butyl 4-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine
• SMILES: CC(C)(C)OC(=O)CCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cc1.NCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cc1
• InChI: InChI=1S/C36H38F4N2O4.C25H21F4N3O/c1-35(2,3)46-32(43)13-9-21-44-27-17-14-25(15-18-27)33(29(23-36(38,39)40)24-10-5-4-6-11-24)26-16-19-30-28(22-26)34(37)41-42(30)31-12-7-8-20-45-31;26-24-20-14-18(8-11-22(20)31-32-24)23(17-6-9-19(10-7-17)33-13-12-30)21(15-25(27,28)29)16-4-2-1-3-5-16/h4-6,10-11,14-19,22,31H,7-9,12-13,20-21,23H2,1-3H3;1-11,14H,12-13,15,30H2,(H,31,32)/b33-29+;23-21+
• InChIKey: UYZRQCNLEGQCLP-ZMJDMNQISA-N
• XLogP: 15.24
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.16
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine?

The IUPAC name of tert-butyl 4-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine (CID 161233003) is tert-butyl 4-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine.

What is the SMILES notation for tert-butyl 4-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine?

The canonical SMILES for tert-butyl 4-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine is CC(C)(C)OC(=O)CCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cc1.NCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cc1.

What is the InChIKey of tert-butyl 4-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine?

The InChIKey is UYZRQCNLEGQCLP-ZMJDMNQISA-N. The full InChI is InChI=1S/C36H38F4N2O4.C25H21F4N3O/c1-35(2,3)46-32(43)13-9-21-44-27-17-14-25(15-18-27)33(29(23-36(38,39)40)24-10-5-4-6-11-24)26-16-19-30-28(22-26)34(37)41-42(30)31-12-7-8-20-45-31;26-24-20-14-18(8-11-22(20)31-32-24)23(17-6-9-19(10-7-17)33-13-12-30)21(15-25(27,28)29)16-4-2-1-3-5-16/h4-6,10-11,14-19,22,31H,7-9,12-13,20-21,23H2,1-3H3;1-11,14H,12-13,15,30H2,(H,31,32)/b33-29+;23-21+.

What are the key properties of tert-butyl 4-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine?

tert-butyl 4-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine has a molecular weight of 1094.16 g/mol, XLogP of 15.24, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine is sourced from PubChem (CID 161233003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).