1'-[2-(3-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

C27H26FN3O3 — CID 131680723

IUPAC1'-[2-(3-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESO=C(NCc1cccnc1)C1OC2(CCN(C(=O)Cc3cccc(F)c3)CC2)c2ccccc21
InChIInChI=1S/C27H26FN3O3/c28-21-7-3-5-19(15-21)16-24(32)31-13-10-27(11-14-31)23-9-2-1-8-22(23)25(34-27)26(33)30-18-20-6-4-12-29-17-20/h1-9,12,15,17,25H,10-11,13-14,16,18H2,(H,30,33)
InChIKeyHFLPJQVXEFDKHL-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.67
Rot. Bonds5

About 1'-[2-(3-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

1'-[2-(3-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (PubChem CID 131680723) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 1'-[2-(3-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.

Molecular Properties

Compound Name1'-[2-(3-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
PubChem CID131680723
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name1'-[2-(3-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESO=C(NCc1cccnc1)C1OC2(CCN(C(=O)Cc3cccc(F)c3)CC2)c2ccccc21
InChIInChI=1S/C27H26FN3O3/c28-21-7-3-5-19(15-21)16-24(32)31-13-10-27(11-14-31)23-9-2-1-8-22(23)25(34-27)26(33)30-18-20-6-4-12-29-17-20/h1-9,12,15,17,25H,10-11,13-14,16,18H2,(H,30,33)
InChIKeyHFLPJQVXEFDKHL-UHFFFAOYSA-N
XLogP3.67
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492708
N-benzyl-1-[2-(3-fluorophenyl)acetyl]piperidine-4-carboxamide
CID 113003928
N-[(1R,2R)-1'-[2-(3-fluorophenyl)acetyl]-2-(pyridin-4-ylmethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 42429772
1-[2-(3-fluorophenyl)acetyl]-N-methyl-4-[(3-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 95805774
8-N-[(3-fluorophenyl)methyl]-2-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide
CID 131655904
2-(3-fluorophenyl)-1-[4-(2-pyridin-3-yloxyethyl)piperidin-1-yl]ethanone
CID 53151002
(3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137510
(3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56906230
N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131645501
(2R,3R)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492749
2-(3-fluorophenyl)-1-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 129401045
(2R,3R)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492653

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(3-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The IUPAC name of 1'-[2-(3-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (CID 131680723) is 1'-[2-(3-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.
What is the SMILES notation for 1'-[2-(3-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The canonical SMILES for 1'-[2-(3-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is O=C(NCc1cccnc1)C1OC2(CCN(C(=O)Cc3cccc(F)c3)CC2)c2ccccc21.
What is the InChIKey of 1'-[2-(3-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The InChIKey is HFLPJQVXEFDKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c28-21-7-3-5-19(15-21)16-24(32)31-13-10-27(11-14-31)23-9-2-1-8-22(23)25(34-27)26(33)30-18-20-6-4-12-29-17-20/h1-9,12,15,17,25H,10-11,13-14,16,18H2,(H,30,33).
What are the key properties of 1'-[2-(3-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
1'-[2-(3-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(3-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 131680723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).