N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(3-bromo-4-fluorophenyl)acetamide

C21H22BrFN2O — CID 162650114

IUPACN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(3-bromo-4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)c(Br)c1)NCC12CC(CN1Cc1ccccc1)C2
InChIInChI=1S/C21H22BrFN2O/c22-18-8-16(6-7-19(18)23)9-20(26)24-14-21-10-17(11-21)13-25(21)12-15-4-2-1-3-5-15/h1-8,17H,9-14H2,(H,24,26)
InChIKeyFLEKHZNPKMMWCT-UHFFFAOYSA-N
MW417.32 g/mol
LogP3.91
Rot. Bonds6

About N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(3-bromo-4-fluorophenyl)acetamide

N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(3-bromo-4-fluorophenyl)acetamide (PubChem CID 162650114) has the molecular formula C21H22BrFN2O and a molecular weight of 417.32 g/mol. Its IUPAC name is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(3-bromo-4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(3-bromo-4-fluorophenyl)acetamide
PubChem CID162650114
Molecular FormulaC21H22BrFN2O
Molecular Weight417.32 g/mol
Exact Mass416.09
IUPAC NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(3-bromo-4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)c(Br)c1)NCC12CC(CN1Cc1ccccc1)C2
InChIInChI=1S/C21H22BrFN2O/c22-18-8-16(6-7-19(18)23)9-20(26)24-14-21-10-17(11-21)13-25(21)12-15-4-2-1-3-5-15/h1-8,17H,9-14H2,(H,24,26)
InChIKeyFLEKHZNPKMMWCT-UHFFFAOYSA-N
XLogP3.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-Bromo-phenyl)-N-[1-(4-fluoro-benzyl)-piperidin-4-yl]-acetamide
CID 9887523
2-(4-bromophenyl)-N-[2-(dimethylamino)-2-phenylethyl]acetamide
CID 4587627
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-methylbenzamide
CID 162655098
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-fluorobenzamide
CID 162674165
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromo-5-(trifluoromethyl)benzamide
CID 162676153
1-[(3-bromophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109677
1-[(3-bromophenyl)methyl]-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109687
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(2,5-difluorophenyl)acetamide
CID 162646021
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromobenzamide
CID 162658891
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2,5-difluorobenzamide
CID 162662042
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 162663806
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromo-4-fluorobenzamide
CID 162669451

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(3-bromo-4-fluorophenyl)acetamide?
The IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(3-bromo-4-fluorophenyl)acetamide (CID 162650114) is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(3-bromo-4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(3-bromo-4-fluorophenyl)acetamide?
The canonical SMILES for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(3-bromo-4-fluorophenyl)acetamide is O=C(Cc1ccc(F)c(Br)c1)NCC12CC(CN1Cc1ccccc1)C2.
What is the InChIKey of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(3-bromo-4-fluorophenyl)acetamide?
The InChIKey is FLEKHZNPKMMWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O/c22-18-8-16(6-7-19(18)23)9-20(26)24-14-21-10-17(11-21)13-25(21)12-15-4-2-1-3-5-15/h1-8,17H,9-14H2,(H,24,26).
What are the key properties of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(3-bromo-4-fluorophenyl)acetamide?
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(3-bromo-4-fluorophenyl)acetamide has a molecular weight of 417.32 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(3-bromo-4-fluorophenyl)acetamide is sourced from PubChem (CID 162650114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).