N-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide

C22H21F2N3O2 — CID 71908223

IUPACN-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESN#Cc1ccc(NC(=O)N2C3CCC2CC(O)(Cc2ccc(F)cc2F)C3)cc1
InChIInChI=1S/C22H21F2N3O2/c23-16-4-3-15(20(24)9-16)10-22(29)11-18-7-8-19(12-22)27(18)21(28)26-17-5-1-14(13-25)2-6-17/h1-6,9,18-19,29H,7-8,10-12H2,(H,26,28)
InChIKeyFPFJTQJVABPILA-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.97
Rot. Bonds3

About N-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide

N-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 71908223) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID71908223
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESN#Cc1ccc(NC(=O)N2C3CCC2CC(O)(Cc2ccc(F)cc2F)C3)cc1
InChIInChI=1S/C22H21F2N3O2/c23-16-4-3-15(20(24)9-16)10-22(29)11-18-7-8-19(12-22)27(18)21(28)26-17-5-1-14(13-25)2-6-17/h1-6,9,18-19,29H,7-8,10-12H2,(H,26,28)
InChIKeyFPFJTQJVABPILA-UHFFFAOYSA-N
XLogP3.97
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98262122
1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
CID 124884376
3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile
CID 171954248
2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid
CID 136557959
benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961789
2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 136556891
3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 75397104
2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 98244789
2-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 71908135
(1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98259700
N-(4-cyanophenyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46404023
N-(4-bromo-3-fluorophenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide
CID 166231417

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 71908223) is N-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is N#Cc1ccc(NC(=O)N2C3CCC2CC(O)(Cc2ccc(F)cc2F)C3)cc1.
What is the InChIKey of N-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is FPFJTQJVABPILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c23-16-4-3-15(20(24)9-16)10-22(29)11-18-7-8-19(12-22)27(18)21(28)26-17-5-1-14(13-25)2-6-17/h1-6,9,18-19,29H,7-8,10-12H2,(H,26,28).
What are the key properties of N-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
N-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 71908223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).