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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Related Compounds

N-[2-azabicyclo[2.1.1]hexan-1-yl(naphthalen-2-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
CID 46862994
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CID 46862992
2-chloro-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide;(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine
CID 159703398
N-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide
CID 46863100
[3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate
CID 87727068
2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide
CID 71039000
2-chloro-N-[(1,2-dimethylpiperidin-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 68502805
3-bromo-2-chloro-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 103985511
N-[6-azabicyclo[3.2.1]octan-5-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide
CID 46863454
2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 11998344
2-chloro-N-[(S)-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 69104903
2-chloro-N-[(S)-[(2S)-2-prop-2-enylpiperidin-2-yl]-(3-pyrimidin-5-ylphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 69163111

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).