N-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride

C21H21Cl2F3N2O2 — CID 46863105

IUPACN-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCOc1cccc(C(NC(=O)c2cccc(C(F)(F)F)c2Cl)C23CC(CN2)C3)c1.Cl
InChIInChI=1S/C21H20ClF3N2O2.ClH/c1-29-14-5-2-4-13(8-14)18(20-9-12(10-20)11-26-20)27-19(28)15-6-3-7-16(17(15)22)21(23,24)25;/h2-8,12,18,26H,9-11H2,1H3,(H,27,28);1H
InChIKeyUCZGLLRUEFAYAH-UHFFFAOYSA-N
MW461.31 g/mol
LogP5.01
Rot. Bonds5

About N-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride

N-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 46863105) has the molecular formula C21H21Cl2F3N2O2 and a molecular weight of 461.31 g/mol. Its IUPAC name is N-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID46863105
Molecular FormulaC21H21Cl2F3N2O2
Molecular Weight461.31 g/mol
Exact Mass460.09
IUPAC NameN-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCOc1cccc(C(NC(=O)c2cccc(C(F)(F)F)c2Cl)C23CC(CN2)C3)c1.Cl
InChIInChI=1S/C21H20ClF3N2O2.ClH/c1-29-14-5-2-4-13(8-14)18(20-9-12(10-20)11-26-20)27-19(28)15-6-3-7-16(17(15)22)21(23,24)25;/h2-8,12,18,26H,9-11H2,1H3,(H,27,28);1H
InChIKeyUCZGLLRUEFAYAH-UHFFFAOYSA-N
XLogP5.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.31
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride (CID 46863105) is N-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride is COc1cccc(C(NC(=O)c2cccc(C(F)(F)F)c2Cl)C23CC(CN2)C3)c1.Cl.
What is the InChIKey of N-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is UCZGLLRUEFAYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O2.ClH/c1-29-14-5-2-4-13(8-14)18(20-9-12(10-20)11-26-20)27-19(28)15-6-3-7-16(17(15)22)21(23,24)25;/h2-8,12,18,26H,9-11H2,1H3,(H,27,28);1H.
What are the key properties of N-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride?
N-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 461.31 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 46863105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).