N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3-(trifluoromethyl)benzamide

C21H20ClF3N2O — CID 162652361

IUPACN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H20ClF3N2O/c22-18-7-6-16(8-17(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)
InChIKeyGNRMQBJYCHYMRU-UHFFFAOYSA-N
MW408.85 g/mol
LogP4.75
Rot. Bonds5

About N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3-(trifluoromethyl)benzamide

N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3-(trifluoromethyl)benzamide (PubChem CID 162652361) has the molecular formula C21H20ClF3N2O and a molecular weight of 408.85 g/mol. Its IUPAC name is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3-(trifluoromethyl)benzamide
PubChem CID162652361
Molecular FormulaC21H20ClF3N2O
Molecular Weight408.85 g/mol
Exact Mass408.12
IUPAC NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H20ClF3N2O/c22-18-7-6-16(8-17(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)
InChIKeyGNRMQBJYCHYMRU-UHFFFAOYSA-N
XLogP4.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

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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]-4-chloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3-(trifluoromethyl)benzamide (CID 162652361) is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3-(trifluoromethyl)benzamide is O=C(NCC12CC(CN1Cc1ccccc1)C2)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3-(trifluoromethyl)benzamide?
The InChIKey is GNRMQBJYCHYMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O/c22-18-7-6-16(8-17(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]-4-chloro-3-(trifluoromethyl)benzamide?
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 408.85 g/mol, XLogP of 4.75, 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]-4-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 162652361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).