5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide

C26H28ClFN2O4 — CID 42418125

IUPAC5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4c(F)cccc4Cl)CC3)ccc2o1
InChIInChI=1S/C26H28ClFN2O4/c27-21-4-1-5-22(28)20(21)16-30-10-8-26(32,9-11-30)18-6-7-23-17(13-18)14-24(34-23)25(31)29-15-19-3-2-12-33-19/h1,4-7,13-14,19,32H,2-3,8-12,15-16H2,(H,29,31)/t19-/m1/s1
InChIKeyCXRPKFOTFTZFQX-LJQANCHMSA-N
MW486.97 g/mol
LogP4.62
Rot. Bonds6

About 5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide

5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 42418125) has the molecular formula C26H28ClFN2O4 and a molecular weight of 486.97 g/mol. Its IUPAC name is 5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
PubChem CID42418125
Molecular FormulaC26H28ClFN2O4
Molecular Weight486.97 g/mol
Exact Mass486.17
IUPAC Name5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4c(F)cccc4Cl)CC3)ccc2o1
InChIInChI=1S/C26H28ClFN2O4/c27-21-4-1-5-22(28)20(21)16-30-10-8-26(32,9-11-30)18-6-7-23-17(13-18)14-24(34-23)25(31)29-15-19-3-2-12-33-19/h1,4-7,13-14,19,32H,2-3,8-12,15-16H2,(H,29,31)/t19-/m1/s1
InChIKeyCXRPKFOTFTZFQX-LJQANCHMSA-N
XLogP4.62
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.97
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 26318628
5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 45200461
5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 26339834
5-[1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 42349458
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-[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-chloro-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 19240931
5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 26341603
N-[2-(2-fluorophenyl)ethyl]-5-[1-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
CID 42318748
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 2969276
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 92802496
5-[1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
CID 26361186

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide (CID 42418125) is 5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide is O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4c(F)cccc4Cl)CC3)ccc2o1.
What is the InChIKey of 5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is CXRPKFOTFTZFQX-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28ClFN2O4/c27-21-4-1-5-22(28)20(21)16-30-10-8-26(32,9-11-30)18-6-7-23-17(13-18)14-24(34-23)25(31)29-15-19-3-2-12-33-19/h1,4-7,13-14,19,32H,2-3,8-12,15-16H2,(H,29,31)/t19-/m1/s1.
What are the key properties of 5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?
5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 486.97 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 42418125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).