4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(4-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol

C27H27F4N3O3 — CID 11992524

About 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(4-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol

4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(4-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol (PubChem CID 11992524) has the molecular formula C27H27F4N3O3 and a molecular weight of 517.52 g/mol. Its IUPAC name is 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(4-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol.

Molecular Properties

• Compound Name: 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(4-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol
• PubChem CID: 11992524
• Molecular Formula: C27H27F4N3O3
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.20
• IUPAC Name: 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(4-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol
• SMILES: Cc1cc(NCC(O)(CC(C)(C)c2cc(F)ccc2O)C(F)(F)F)c2cnn(-c3ccc(O)cc3)c2c1
• InChI: InChI=1S/C27H27F4N3O3/c1-16-10-22(20-13-33-34(23(20)11-16)18-5-7-19(35)8-6-18)32-15-26(37,27(29,30)31)14-25(2,3)21-12-17(28)4-9-24(21)36/h4-13,32,35-37H,14-15H2,1-3H3
• InChIKey: MHCRZBCNKZEMOO-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 90.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(4-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol?

The IUPAC name of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(4-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol (CID 11992524) is 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(4-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol.

What is the SMILES notation for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(4-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol?

The canonical SMILES for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(4-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol is Cc1cc(NCC(O)(CC(C)(C)c2cc(F)ccc2O)C(F)(F)F)c2cnn(-c3ccc(O)cc3)c2c1.

What is the InChIKey of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(4-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol?

The InChIKey is MHCRZBCNKZEMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N3O3/c1-16-10-22(20-13-33-34(23(20)11-16)18-5-7-19(35)8-6-18)32-15-26(37,27(29,30)31)14-25(2,3)21-12-17(28)4-9-24(21)36/h4-13,32,35-37H,14-15H2,1-3H3.

What are the key properties of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(4-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol?

4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(4-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol has a molecular weight of 517.52 g/mol, XLogP of 5.96, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(4-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol is sourced from PubChem (CID 11992524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).