(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methylphenyl)propan-2-amine;2,2,2-trifluoroacetic acid

C25H23F4N3O3 — CID 66812709

About (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methylphenyl)propan-2-amine;2,2,2-trifluoroacetic acid

(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methylphenyl)propan-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 66812709) has the molecular formula C25H23F4N3O3 and a molecular weight of 489.47 g/mol. Its IUPAC name is (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methylphenyl)propan-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methylphenyl)propan-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 66812709
• Molecular Formula: C25H23F4N3O3
• Molecular Weight: 489.47 g/mol
• Exact Mass: 489.17
• IUPAC Name: (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methylphenyl)propan-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)N)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H22FN3O.C2HF3O2/c1-15-4-3-5-17(12-15)23(16(2)25)28-21-10-11-22-18(13-21)14-26-27(22)20-8-6-19(24)7-9-20;3-2(4,5)1(6)7/h3-14,16,23H,25H2,1-2H3;(H,6,7)/t16-,23-;/m0./s1
• InChIKey: RYBKQPFZFJYLNU-KYRGBVPUSA-N
• XLogP: 5.57
• TPSA: 90.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.47
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methylphenyl)propan-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methylphenyl)propan-2-amine;2,2,2-trifluoroacetic acid (CID 66812709) is (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methylphenyl)propan-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methylphenyl)propan-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methylphenyl)propan-2-amine;2,2,2-trifluoroacetic acid is Cc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)N)c1.O=C(O)C(F)(F)F.

What is the InChIKey of (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methylphenyl)propan-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is RYBKQPFZFJYLNU-KYRGBVPUSA-N. The full InChI is InChI=1S/C23H22FN3O.C2HF3O2/c1-15-4-3-5-17(12-15)23(16(2)25)28-21-10-11-22-18(13-21)14-26-27(22)20-8-6-19(24)7-9-20;3-2(4,5)1(6)7/h3-14,16,23H,25H2,1-2H3;(H,6,7)/t16-,23-;/m0./s1.

What are the key properties of (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methylphenyl)propan-2-amine;2,2,2-trifluoroacetic acid?

(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methylphenyl)propan-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 489.47 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methylphenyl)propan-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66812709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).