2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide

C25H28ClFN2O4 — CID 10412648

IUPAC2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide
SMILESO=C(NC1CC1)c1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C25H28ClFN2O4/c26-17-1-6-22-16(11-17)13-25(33-22)7-9-29(10-8-25)14-20(30)15-32-23-12-18(27)2-5-21(23)24(31)28-19-3-4-19/h1-2,5-6,11-12,19-20,30H,3-4,7-10,13-15H2,(H,28,31)/t20-/m0/s1
InChIKeySXFCZOCWXLILSQ-FQEVSTJZSA-N
MW474.96 g/mol
LogP3.58
Rot. Bonds7

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

2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide (PubChem CID 10412648) has the molecular formula C25H28ClFN2O4 and a molecular weight of 474.96 g/mol. Its IUPAC name is 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide.

Molecular Properties

Compound Name2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide
PubChem CID10412648
Molecular FormulaC25H28ClFN2O4
Molecular Weight474.96 g/mol
Exact Mass474.17
IUPAC Name2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide
SMILESO=C(NC1CC1)c1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C25H28ClFN2O4/c26-17-1-6-22-16(11-17)13-25(33-22)7-9-29(10-8-25)14-20(30)15-32-23-12-18(27)2-5-21(23)24(31)28-19-3-4-19/h1-2,5-6,11-12,19-20,30H,3-4,7-10,13-15H2,(H,28,31)/t20-/m0/s1
InChIKeySXFCZOCWXLILSQ-FQEVSTJZSA-N
XLogP3.58
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide?
The IUPAC name of 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide (CID 10412648) is 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide.
What is the SMILES notation for 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide?
The canonical SMILES for 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide is O=C(NC1CC1)c1ccc(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]-N-cyclopropyl-4-fluorobenzamide?
The InChIKey is SXFCZOCWXLILSQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28ClFN2O4/c26-17-1-6-22-16(11-17)13-25(33-22)7-9-29(10-8-25)14-20(30)15-32-23-12-18(27)2-5-21(23)24(31)28-19-3-4-19/h1-2,5-6,11-12,19-20,30H,3-4,7-10,13-15H2,(H,28,31)/t20-/m0/s1.
What are the key properties of 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide?
2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide has a molecular weight of 474.96 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 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]-N-cyclopropyl-4-fluorobenzamide is sourced from PubChem (CID 10412648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).