[4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea

C22H25F2N3O4 — CID 68958815

IUPAC[4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea
SMILESNC(=O)Nc1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIInChI=1S/C22H25F2N3O4/c23-15-2-4-19-14(9-15)11-22(31-19)5-7-27(8-6-22)12-17(28)13-30-20-10-16(24)1-3-18(20)26-21(25)29/h1-4,9-10,17,28H,5-8,11-13H2,(H3,25,26,29)/t17-/m0/s1
InChIKeyHDXYWFYXIUIVBI-KRWDZBQOSA-N
MW433.46 g/mol
LogP2.66
Rot. Bonds6

About [4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea

[4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea (PubChem CID 68958815) has the molecular formula C22H25F2N3O4 and a molecular weight of 433.46 g/mol. Its IUPAC name is [4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea.

Molecular Properties

Compound Name[4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea
PubChem CID68958815
Molecular FormulaC22H25F2N3O4
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name[4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea
SMILESNC(=O)Nc1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIInChI=1S/C22H25F2N3O4/c23-15-2-4-19-14(9-15)11-22(31-19)5-7-27(8-6-22)12-17(28)13-30-20-10-16(24)1-3-18(20)26-21(25)29/h1-4,9-10,17,28H,5-8,11-13H2,(H3,25,26,29)/t17-/m0/s1
InChIKeyHDXYWFYXIUIVBI-KRWDZBQOSA-N
XLogP2.66
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea
CID 68817380
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea
CID 10482996
N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
CID 10094212
4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride
CID 25012749
1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]urea
CID 72945511
2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzaldehyde
CID 42602332
N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide
CID 68818375
N-[5-chloro-2-[3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]cyclopentanecarboxamide
CID 68963453
2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide
CID 10094211
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
2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide
CID 10412648
N-[2-[(2R)-2-acetamido-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide
CID 68817003

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea?
The IUPAC name of [4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea (CID 68958815) is [4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea.
What is the SMILES notation for [4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea?
The canonical SMILES for [4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea is NC(=O)Nc1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2.
What is the InChIKey of [4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea?
The InChIKey is HDXYWFYXIUIVBI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25F2N3O4/c23-15-2-4-19-14(9-15)11-22(31-19)5-7-27(8-6-22)12-17(28)13-30-20-10-16(24)1-3-18(20)26-21(25)29/h1-4,9-10,17,28H,5-8,11-13H2,(H3,25,26,29)/t17-/m0/s1.
What are the key properties of [4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea?
[4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea has a molecular weight of 433.46 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea is sourced from PubChem (CID 68958815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).