N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromo-5-(trifluoromethyl)benzamide

C21H20BrF3N2O — CID 162676153

IUPACN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromo-5-(trifluoromethyl)benzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20BrF3N2O/c22-18-7-16(6-17(8-18)21(23,24)25)19(28)26-13-20-9-15(10-20)12-27(20)11-14-4-2-1-3-5-14/h1-8,15H,9-13H2,(H,26,28)
InChIKeyFREOLAHPRLKVSH-UHFFFAOYSA-N
MW453.30 g/mol
LogP4.86
Rot. Bonds5

About N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromo-5-(trifluoromethyl)benzamide

N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromo-5-(trifluoromethyl)benzamide (PubChem CID 162676153) has the molecular formula C21H20BrF3N2O and a molecular weight of 453.30 g/mol. Its IUPAC name is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromo-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromo-5-(trifluoromethyl)benzamide
PubChem CID162676153
Molecular FormulaC21H20BrF3N2O
Molecular Weight453.30 g/mol
Exact Mass452.07
IUPAC NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromo-5-(trifluoromethyl)benzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20BrF3N2O/c22-18-7-16(6-17(8-18)21(23,24)25)19(28)26-13-20-9-15(10-20)12-27(20)11-14-4-2-1-3-5-14/h1-8,15H,9-13H2,(H,26,28)
InChIKeyFREOLAHPRLKVSH-UHFFFAOYSA-N
XLogP4.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[[(3R)-1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 44453330
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromo-4-chlorobenzamide
CID 162644925
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]-3-fluoro-5-(trifluoromethyl)benzamide
CID 162663263
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-fluorobenzamide
CID 162674165
US11572374, Example 12-28
CID 162690833
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(3-bromo-4-fluorophenyl)acetamide
CID 162650114
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]-3-methylbenzamide
CID 162660990
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]benzamide
CID 162664057

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromo-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromo-5-(trifluoromethyl)benzamide (CID 162676153) is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromo-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromo-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromo-5-(trifluoromethyl)benzamide is O=C(NCC12CC(CN1Cc1ccccc1)C2)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromo-5-(trifluoromethyl)benzamide?
The InChIKey is FREOLAHPRLKVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N2O/c22-18-7-16(6-17(8-18)21(23,24)25)19(28)26-13-20-9-15(10-20)12-27(20)11-14-4-2-1-3-5-14/h1-8,15H,9-13H2,(H,26,28).
What are the key properties of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromo-5-(trifluoromethyl)benzamide?
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromo-5-(trifluoromethyl)benzamide has a molecular weight of 453.30 g/mol, XLogP of 4.86, 5 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]-3-bromo-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 162676153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).