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

C24H26ClF3N2O2 — CID 46852924

IUPAC2-chloro-N-[(2-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccccc1C(NC(=O)c1cccc(C(F)(F)F)c1Cl)C12CCC(CC1)CN2C
InChIInChI=1S/C24H26ClF3N2O2/c1-30-14-15-10-12-23(30,13-11-15)21(16-6-3-4-9-19(16)32-2)29-22(31)17-7-5-8-18(20(17)25)24(26,27)28/h3-9,15,21H,10-14H2,1-2H3,(H,29,31)
InChIKeyHWBKWGFZCWQFLX-UHFFFAOYSA-N
MW466.93 g/mol
LogP5.71
Rot. Bonds5

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

2-chloro-N-[(2-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 46852924) has the molecular formula C24H26ClF3N2O2 and a molecular weight of 466.93 g/mol. Its IUPAC name is 2-chloro-N-[(2-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID46852924
Molecular FormulaC24H26ClF3N2O2
Molecular Weight466.93 g/mol
Exact Mass466.16
IUPAC Name2-chloro-N-[(2-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccccc1C(NC(=O)c1cccc(C(F)(F)F)c1Cl)C12CCC(CC1)CN2C
InChIInChI=1S/C24H26ClF3N2O2/c1-30-14-15-10-12-23(30,13-11-15)21(16-6-3-4-9-19(16)32-2)29-22(31)17-7-5-8-18(20(17)25)24(26,27)28/h3-9,15,21H,10-14H2,1-2H3,(H,29,31)
InChIKeyHWBKWGFZCWQFLX-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-[(3-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 46852311
2-chloro-N-[2-keto-2-[[2-(2-methoxyphenyl)-2-pyrrolidino-ethyl]amino]ethyl]benzamide
CID 25161878
2-chloro-N-[(4-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 46853406
2-chloro-N-[3-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]benzamide
CID 24982071
2-chloro-N-[2-[[3-(5-fluoro-2-methoxyphenyl)benzoyl]amino]ethyl]benzamide
CID 134800174
2-chloro-N-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 134802799
2-chloro-N-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]benzamide
CID 134796075
3-chloro-N-[1-[[3-(2-methoxyphenyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 134796578
N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-2-methoxybenzamide
CID 134801866
2-chloro-N-[1-[[3-(2-methoxyphenyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 134802651
[4-(2-Chlorobenzoyl)piperazin-1-yl]-[3-(2-methoxyphenyl)phenyl]methanone
CID 134796921

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(2-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 46852924) is 2-chloro-N-[(2-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(2-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(2-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide is COc1ccccc1C(NC(=O)c1cccc(C(F)(F)F)c1Cl)C12CCC(CC1)CN2C.
What is the InChIKey of 2-chloro-N-[(2-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HWBKWGFZCWQFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N2O2/c1-30-14-15-10-12-23(30,13-11-15)21(16-6-3-4-9-19(16)32-2)29-22(31)17-7-5-8-18(20(17)25)24(26,27)28/h3-9,15,21H,10-14H2,1-2H3,(H,29,31).
What are the key properties of 2-chloro-N-[(2-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(2-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-[(2-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46852924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).