N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide

C23H27FN2O5 — CID 10094212

IUPACN-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
SMILESCC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIInChI=1S/C23H27FN2O5/c1-15(27)25-20-4-3-18(28)11-22(20)30-14-19(29)13-26-8-6-23(7-9-26)12-16-10-17(24)2-5-21(16)31-23/h2-5,10-11,19,28-29H,6-9,12-14H2,1H3,(H,25,27)/t19-/m0/s1
InChIKeyDHMMQCJCZXAHQH-IBGZPJMESA-N
MW430.48 g/mol
LogP2.70
Rot. Bonds6

About N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide

N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide (PubChem CID 10094212) has the molecular formula C23H27FN2O5 and a molecular weight of 430.48 g/mol. Its IUPAC name is N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
PubChem CID10094212
Molecular FormulaC23H27FN2O5
Molecular Weight430.48 g/mol
Exact Mass430.19
IUPAC NameN-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
SMILESCC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIInChI=1S/C23H27FN2O5/c1-15(27)25-20-4-3-18(28)11-22(20)30-14-19(29)13-26-8-6-23(7-9-26)12-16-10-17(24)2-5-21(16)31-23/h2-5,10-11,19,28-29H,6-9,12-14H2,1H3,(H,25,27)/t19-/m0/s1
InChIKeyDHMMQCJCZXAHQH-IBGZPJMESA-N
XLogP2.70
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
[4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea
CID 68958815
2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide
CID 10094211
[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea
CID 68817380
N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide
CID 68818375
N-[2-[(2S)-2-amino-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide
CID 71570633
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea
CID 10482996
1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]urea
CID 72945511
N-[2-[(2R)-2-acetamido-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide
CID 68817003
[(2S)-1-(2-acetamido-5-hydroxyphenoxy)-3-(5-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-yl] 2,2,2-trifluoroacetate
CID 87635888
1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea
CID 72945510
4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride
CID 25012749

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide?
The IUPAC name of N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide (CID 10094212) is N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide?
The canonical SMILES for N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide is CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2.
What is the InChIKey of N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide?
The InChIKey is DHMMQCJCZXAHQH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27FN2O5/c1-15(27)25-20-4-3-18(28)11-22(20)30-14-19(29)13-26-8-6-23(7-9-26)12-16-10-17(24)2-5-21(16)31-23/h2-5,10-11,19,28-29H,6-9,12-14H2,1H3,(H,25,27)/t19-/m0/s1.
What are the key properties of N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide?
N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide has a molecular weight of 430.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide is sourced from PubChem (CID 10094212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).