[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea

C22H25ClFN3O4 — CID 10482996

IUPAC[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea
SMILESNC(=O)Nc1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C22H25ClFN3O4/c23-15-1-4-19-14(9-15)11-22(31-19)5-7-27(8-6-22)12-17(28)13-30-20-10-16(24)2-3-18(20)26-21(25)29/h1-4,9-10,17,28H,5-8,11-13H2,(H3,25,26,29)/t17-/m0/s1
InChIKeyAIBNCLLVENCCGP-KRWDZBQOSA-N
MW449.91 g/mol
LogP3.18
Rot. Bonds6

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

[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea (PubChem CID 10482996) has the molecular formula C22H25ClFN3O4 and a molecular weight of 449.91 g/mol. Its IUPAC name is [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea.

Molecular Properties

Compound Name[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea
PubChem CID10482996
Molecular FormulaC22H25ClFN3O4
Molecular Weight449.91 g/mol
Exact Mass449.15
IUPAC Name[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea
SMILESNC(=O)Nc1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C22H25ClFN3O4/c23-15-1-4-19-14(9-15)11-22(31-19)5-7-27(8-6-22)12-17(28)13-30-20-10-16(24)2-3-18(20)26-21(25)29/h1-4,9-10,17,28H,5-8,11-13H2,(H3,25,26,29)/t17-/m0/s1
InChIKeyAIBNCLLVENCCGP-KRWDZBQOSA-N
XLogP3.18
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 9954423
N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]acetamide
CID 10389562
N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 10409538
N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]acetamide
CID 10478859
N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
CID 11744314
N-[4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 68959963
1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea
CID 72945510
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea
CID 10030344
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]urea
CID 10393066
8-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11464915
N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]pyrrolidine-1-carboxamide
CID 68959770
5-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4H-1,4-benzoxazin-3-one
CID 69435853

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea?
The IUPAC name of [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea (CID 10482996) is [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea.
What is the SMILES notation for [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea?
The canonical SMILES for [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea is NC(=O)Nc1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.
What is the InChIKey of [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea?
The InChIKey is AIBNCLLVENCCGP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25ClFN3O4/c23-15-1-4-19-14(9-15)11-22(31-19)5-7-27(8-6-22)12-17(28)13-30-20-10-16(24)2-3-18(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 [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea?
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea has a molecular weight of 449.91 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea is sourced from PubChem (CID 10482996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).