1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(2-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol

C28H28F5N3O2 — CID 11849111

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(2-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(2-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol (PubChem CID 11849111) has the molecular formula C28H28F5N3O2 and a molecular weight of 533.54 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(2-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(2-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol
• PubChem CID: 11849111
• Molecular Formula: C28H28F5N3O2
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.21
• IUPAC Name: 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(2-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol
• SMILES: COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1ccccc1F)C(F)(F)F
• InChI: InChI=1S/C28H28F5N3O2/c1-17-11-22(19-14-35-36(24(19)12-17)23-8-6-5-7-21(23)30)34-16-27(37,28(31,32)33)15-26(2,3)20-13-18(29)9-10-25(20)38-4/h5-14,34,37H,15-16H2,1-4H3
• InChIKey: FURCFQVVAVUVNT-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 59.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(2-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol (CID 11849111) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(2-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol.

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

The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(2-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1ccccc1F)C(F)(F)F.

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

The InChIKey is FURCFQVVAVUVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N3O2/c1-17-11-22(19-14-35-36(24(19)12-17)23-8-6-5-7-21(23)30)34-16-27(37,28(31,32)33)15-26(2,3)20-13-18(29)9-10-25(20)38-4/h5-14,34,37H,15-16H2,1-4H3.

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

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(2-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol has a molecular weight of 533.54 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[[1-(2-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-4-methylpentan-2-ol is sourced from PubChem (CID 11849111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).