[(2S)-2-amino-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate

C25H25BrF3N2O6P — CID 25008094

About [(2S)-2-amino-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate

[(2S)-2-amino-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate (PubChem CID 25008094) has the molecular formula C25H25BrF3N2O6P and a molecular weight of 617.36 g/mol. Its IUPAC name is [(2S)-2-amino-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-2-amino-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
• PubChem CID: 25008094
• Molecular Formula: C25H25BrF3N2O6P
• Molecular Weight: 617.36 g/mol
• Exact Mass: 616.06
• IUPAC Name: [(2S)-2-amino-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
• SMILES: C[C@](N)(COP(=O)(O)O)C(=O)Nc1cc(Br)c(OCCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H25BrF3N2O6P/c1-24(30,15-37-38(33,34)35)23(32)31-19-13-20(25(27,28)29)22(21(26)14-19)36-12-11-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,13-14H,11-12,15,30H2,1H3,(H,31,32)(H2,33,34,35)/t24-/m0/s1
• InChIKey: FGQILRVSNBRREC-DEOSSOPVSA-N
• XLogP: 5.52
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.36
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?

The IUPAC name of [(2S)-2-amino-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate (CID 25008094) is [(2S)-2-amino-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate.

What is the SMILES notation for [(2S)-2-amino-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?

The canonical SMILES for [(2S)-2-amino-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)C(=O)Nc1cc(Br)c(OCCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of [(2S)-2-amino-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?

The InChIKey is FGQILRVSNBRREC-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25BrF3N2O6P/c1-24(30,15-37-38(33,34)35)23(32)31-19-13-20(25(27,28)29)22(21(26)14-19)36-12-11-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,13-14H,11-12,15,30H2,1H3,(H,31,32)(H2,33,34,35)/t24-/m0/s1.

What are the key properties of [(2S)-2-amino-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate?

[(2S)-2-amino-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate has a molecular weight of 617.36 g/mol, XLogP of 5.52, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate is sourced from PubChem (CID 25008094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).