2-chloro-N-[(3-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide

C24H26ClF3N2O2 — CID 46852311

IUPAC2-chloro-N-[(3-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cccc(C(NC(=O)c2cccc(C(F)(F)F)c2Cl)C23CCC(CC2)CN3C)c1
InChIInChI=1S/C24H26ClF3N2O2/c1-30-14-15-9-11-23(30,12-10-15)21(16-5-3-6-17(13-16)32-2)29-22(31)18-7-4-8-19(20(18)25)24(26,27)28/h3-8,13,15,21H,9-12,14H2,1-2H3,(H,29,31)
InChIKeyCIHMIVIBYAALEJ-UHFFFAOYSA-N
MW466.93 g/mol
LogP5.71
Rot. Bonds5

About 2-chloro-N-[(3-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[(3-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 46852311) has the molecular formula C24H26ClF3N2O2 and a molecular weight of 466.93 g/mol. Its IUPAC name is 2-chloro-N-[(3-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID46852311
Molecular FormulaC24H26ClF3N2O2
Molecular Weight466.93 g/mol
Exact Mass466.16
IUPAC Name2-chloro-N-[(3-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cccc(C(NC(=O)c2cccc(C(F)(F)F)c2Cl)C23CCC(CC2)CN3C)c1
InChIInChI=1S/C24H26ClF3N2O2/c1-30-14-15-9-11-23(30,12-10-15)21(16-5-3-6-17(13-16)32-2)29-22(31)18-7-4-8-19(20(18)25)24(26,27)28/h3-8,13,15,21H,9-12,14H2,1-2H3,(H,29,31)
InChIKeyCIHMIVIBYAALEJ-UHFFFAOYSA-N
XLogP5.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.93
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[furan-2-yl-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 46852155
2-chloro-N-[(2-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 46852924
N-[1-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
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N-[2-[[1-[4-(3-methoxyphenyl)cyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 118723408
2-chloro-N-[(4-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 46853406
US9415055, 2-Chloro-N-[2-(4-methoxy-phenyl)-2-piperidin-1-yl-ethyl]-5-methyl-benzamide
CID 73671882
US9415055, (+)2-chloro-N-[2-(4,4-difluoro-1-piperidyl)-2-(4-fluorophenyl)ethyl]-3-methoxy-benzamide
CID 117869459
4-(4-chlorophenyl)-N-[1-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]benzamide
CID 44532925
2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 16812919
2-chloro-6-fluoro-N-(2-(3-methoxyphenyl)-2-morpholinoethyl)benzamide
CID 18588995
2-chloro-N-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]benzamide
CID 134796075
3-chloro-N-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(3-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 46852311) is 2-chloro-N-[(3-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(3-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(3-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide is COc1cccc(C(NC(=O)c2cccc(C(F)(F)F)c2Cl)C23CCC(CC2)CN3C)c1.
What is the InChIKey of 2-chloro-N-[(3-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CIHMIVIBYAALEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N2O2/c1-30-14-15-9-11-23(30,12-10-15)21(16-5-3-6-17(13-16)32-2)29-22(31)18-7-4-8-19(20(18)25)24(26,27)28/h3-8,13,15,21H,9-12,14H2,1-2H3,(H,29,31).
What are the key properties of 2-chloro-N-[(3-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(3-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 466.93 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46852311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).