N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide;bis(2,2,2-trifluoroacetic acid)

C27H30F7N3O8 — CID 87292631

About N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87292631) has the molecular formula C27H30F7N3O8 and a molecular weight of 657.54 g/mol. Its IUPAC name is N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87292631
• Molecular Formula: C27H30F7N3O8
• Molecular Weight: 657.54 g/mol
• Exact Mass: 657.19
• IUPAC Name: N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(=O)Nc1ccc(O)cc1OC[C@@H](N)CN1CCC2(CC1)Cc1cc(F)ccc1O2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H28FN3O4.2C2HF3O2/c1-15(28)26-20-4-3-19(29)11-22(20)30-14-18(25)13-27-8-6-23(7-9-27)12-16-10-17(24)2-5-21(16)31-23;2*3-2(4,5)1(6)7/h2-5,10-11,18,29H,6-9,12-14,25H2,1H3,(H,26,28);2*(H,6,7)/t18-;;/m0../s1
• InChIKey: JSAUQHHZESPOHK-NTEVMMBTSA-N
• XLogP: 3.93
• TPSA: 171.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.54
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 87292631) is N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide;bis(2,2,2-trifluoroacetic acid) is CC(=O)Nc1ccc(O)cc1OC[C@@H](N)CN1CCC2(CC1)Cc1cc(F)ccc1O2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JSAUQHHZESPOHK-NTEVMMBTSA-N. The full InChI is InChI=1S/C23H28FN3O4.2C2HF3O2/c1-15(28)26-20-4-3-19(29)11-22(20)30-14-18(25)13-27-8-6-23(7-9-27)12-16-10-17(24)2-5-21(16)31-23;2*3-2(4,5)1(6)7/h2-5,10-11,18,29H,6-9,12-14,25H2,1H3,(H,26,28);2*(H,6,7)/t18-;;/m0../s1.

What are the key properties of N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 657.54 g/mol, XLogP of 3.93, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87292631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).