N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(2,5-difluorophenyl)acetamide

C21H22F2N2O — CID 162646021

IUPACN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(2,5-difluorophenyl)acetamide
SMILESO=C(Cc1cc(F)ccc1F)NCC12CC(CN1Cc1ccccc1)C2
InChIInChI=1S/C21H22F2N2O/c22-18-6-7-19(23)17(8-18)9-20(26)24-14-21-10-16(11-21)13-25(21)12-15-4-2-1-3-5-15/h1-8,16H,9-14H2,(H,24,26)
InChIKeyMFRHTFULNVUGOR-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.29
Rot. Bonds6

About N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(2,5-difluorophenyl)acetamide

N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(2,5-difluorophenyl)acetamide (PubChem CID 162646021) has the molecular formula C21H22F2N2O and a molecular weight of 356.42 g/mol. Its IUPAC name is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(2,5-difluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(2,5-difluorophenyl)acetamide
PubChem CID162646021
Molecular FormulaC21H22F2N2O
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(2,5-difluorophenyl)acetamide
SMILESO=C(Cc1cc(F)ccc1F)NCC12CC(CN1Cc1ccccc1)C2
InChIInChI=1S/C21H22F2N2O/c22-18-6-7-19(23)17(8-18)9-20(26)24-14-21-10-16(11-21)13-25(21)12-15-4-2-1-3-5-15/h1-8,16H,9-14H2,(H,24,26)
InChIKeyMFRHTFULNVUGOR-UHFFFAOYSA-N
XLogP3.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(2,5-difluorophenyl)acetamide?
The IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(2,5-difluorophenyl)acetamide (CID 162646021) is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(2,5-difluorophenyl)acetamide.
What is the SMILES notation for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(2,5-difluorophenyl)acetamide?
The canonical SMILES for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(2,5-difluorophenyl)acetamide is O=C(Cc1cc(F)ccc1F)NCC12CC(CN1Cc1ccccc1)C2.
What is the InChIKey of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(2,5-difluorophenyl)acetamide?
The InChIKey is MFRHTFULNVUGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O/c22-18-6-7-19(23)17(8-18)9-20(26)24-14-21-10-16(11-21)13-25(21)12-15-4-2-1-3-5-15/h1-8,16H,9-14H2,(H,24,26).
What are the key properties of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(2,5-difluorophenyl)acetamide?
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(2,5-difluorophenyl)acetamide has a molecular weight of 356.42 g/mol, XLogP of 3.29, 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-(2,5-difluorophenyl)acetamide is sourced from PubChem (CID 162646021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).