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

C21H20ClF3N2O — CID 162671948

IUPACN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-5-(trifluoromethyl)benzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20ClF3N2O/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)
InChIKeyVQVAJTQQXUPIEI-UHFFFAOYSA-N
MW408.85 g/mol
LogP4.75
Rot. Bonds5

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

N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-5-(trifluoromethyl)benzamide (PubChem CID 162671948) 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]-3-chloro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-5-(trifluoromethyl)benzamide
PubChem CID162671948
Molecular FormulaC21H20ClF3N2O
Molecular Weight408.85 g/mol
Exact Mass408.12
IUPAC NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-5-(trifluoromethyl)benzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20ClF3N2O/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)
InChIKeyVQVAJTQQXUPIEI-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]-3-chloro-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

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N-(((S)-1-((R)-3-amino-4-(3-chlorophenyl)butanoyl)pyrrolidin-2-yl)methyl)benzamide
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N-[2-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
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(S)-3-chloro-2-fluoro-N-isobutyl-N-(pyrrolidin-3-yl)benzamide
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N-[2-[[(2R)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 70697571
N-[2-[[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 73351183
3-chloro-N-{[1-(dimethylamino)cyclohexyl]methyl}benzamide
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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]-3-chloro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-5-(trifluoromethyl)benzamide (CID 162671948) is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-5-(trifluoromethyl)benzamide is O=C(NCC12CC(CN1Cc1ccccc1)C2)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-5-(trifluoromethyl)benzamide?
The InChIKey is VQVAJTQQXUPIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O/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-chloro-5-(trifluoromethyl)benzamide?
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-5-(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]-3-chloro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 162671948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).