5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide

C26H29ClN2O4 — CID 26318628

IUPAC5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccccc4Cl)CC3)ccc2o1
InChIInChI=1S/C26H29ClN2O4/c27-22-6-2-1-4-18(22)17-29-11-9-26(31,10-12-29)20-7-8-23-19(14-20)15-24(33-23)25(30)28-16-21-5-3-13-32-21/h1-2,4,6-8,14-15,21,31H,3,5,9-13,16-17H2,(H,28,30)/t21-/m0/s1
InChIKeyVYZNWCZEBFQGPC-NRFANRHFSA-N
MW468.98 g/mol
LogP4.48
Rot. Bonds6

About 5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide

5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 26318628) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is 5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
PubChem CID26318628
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Name5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccccc4Cl)CC3)ccc2o1
InChIInChI=1S/C26H29ClN2O4/c27-22-6-2-1-4-18(22)17-29-11-9-26(31,10-12-29)20-7-8-23-19(14-20)15-24(33-23)25(30)28-16-21-5-3-13-32-21/h1-2,4,6-8,14-15,21,31H,3,5,9-13,16-17H2,(H,28,30)/t21-/m0/s1
InChIKeyVYZNWCZEBFQGPC-NRFANRHFSA-N
XLogP4.48
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 42418125
5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 45200461
5-[1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 42349458
5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 26339834
5-[4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 26276829
5-[4-hydroxy-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 42538079
5-chloro-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 19240931
4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105538
2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-6-methyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 42868248
1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 18160340
N-[2-(2-fluorophenyl)ethyl]-5-[1-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
CID 42318748
5-ethyl-N-(oxolan-2-ylmethyl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 46983992

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide (CID 26318628) is 5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide is O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccccc4Cl)CC3)ccc2o1.
What is the InChIKey of 5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is VYZNWCZEBFQGPC-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c27-22-6-2-1-4-18(22)17-29-11-9-26(31,10-12-29)20-7-8-23-19(14-20)15-24(33-23)25(30)28-16-21-5-3-13-32-21/h1-2,4,6-8,14-15,21,31H,3,5,9-13,16-17H2,(H,28,30)/t21-/m0/s1.
What are the key properties of 5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?
5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 468.98 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 26318628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).