5-[1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

C27H25F2N3O3 — CID 26361186

IUPAC5-[1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NCc1cccnc1)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4F)CC3)ccc2o1
InChIInChI=1S/C27H25F2N3O3/c28-22-5-3-19(23(29)14-22)17-32-10-7-27(34,8-11-32)21-4-6-24-20(12-21)13-25(35-24)26(33)31-16-18-2-1-9-30-15-18/h1-6,9,12-15,34H,7-8,10-11,16-17H2,(H,31,33)
InChIKeyPXPKNMWUASRAIM-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.52
Rot. Bonds6

About 5-[1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

5-[1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 26361186) has the molecular formula C27H25F2N3O3 and a molecular weight of 477.51 g/mol. Its IUPAC name is 5-[1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
PubChem CID26361186
Molecular FormulaC27H25F2N3O3
Molecular Weight477.51 g/mol
Exact Mass477.19
IUPAC Name5-[1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NCc1cccnc1)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4F)CC3)ccc2o1
InChIInChI=1S/C27H25F2N3O3/c28-22-5-3-19(23(29)14-22)17-32-10-7-27(34,8-11-32)21-4-6-24-20(12-21)13-25(35-24)26(33)31-16-18-2-1-9-30-15-18/h1-6,9,12-15,34H,7-8,10-11,16-17H2,(H,31,33)
InChIKeyPXPKNMWUASRAIM-UHFFFAOYSA-N
XLogP4.52
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-5-[1-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
CID 42318748
5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 26352465
N-(1,3-benzodioxol-5-yl)-5-[1-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
CID 42439073
5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 45200461
5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 26341603
N-(1,3-benzodioxol-5-ylmethyl)-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 25292202
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-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 42349458
5-[1-[(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 26318628
N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,4,6-trifluorophenyl)acetamide
CID 42170931
N-(4-chlorophenyl)-5-[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 30956846
1-[(4-fluoronaphthalen-1-yl)methyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 167936968

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide (CID 26361186) is 5-[1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide is O=C(NCc1cccnc1)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4F)CC3)ccc2o1.
What is the InChIKey of 5-[1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is PXPKNMWUASRAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O3/c28-22-5-3-19(23(29)14-22)17-32-10-7-27(34,8-11-32)21-4-6-24-20(12-21)13-25(35-24)26(33)31-16-18-2-1-9-30-15-18/h1-6,9,12-15,34H,7-8,10-11,16-17H2,(H,31,33).
What are the key properties of 5-[1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
5-[1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 477.51 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 26361186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).