2-chloro-N-[(4-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide

C24H26ClF3N2O2 — CID 46853406

IUPAC2-chloro-N-[(4-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(NC(=O)c2cccc(C(F)(F)F)c2Cl)C23CCC(CC2)CN3C)cc1
InChIInChI=1S/C24H26ClF3N2O2/c1-30-14-15-10-12-23(30,13-11-15)21(16-6-8-17(32-2)9-7-16)29-22(31)18-4-3-5-19(20(18)25)24(26,27)28/h3-9,15,21H,10-14H2,1-2H3,(H,29,31)
InChIKeySIMBCGZPFCTLFN-UHFFFAOYSA-N
MW466.93 g/mol
LogP5.71
Rot. Bonds5

About 2-chloro-N-[(4-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[(4-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 46853406) has the molecular formula C24H26ClF3N2O2 and a molecular weight of 466.93 g/mol. Its IUPAC name is 2-chloro-N-[(4-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(4-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID46853406
Molecular FormulaC24H26ClF3N2O2
Molecular Weight466.93 g/mol
Exact Mass466.16
IUPAC Name2-chloro-N-[(4-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(NC(=O)c2cccc(C(F)(F)F)c2Cl)C23CCC(CC2)CN3C)cc1
InChIInChI=1S/C24H26ClF3N2O2/c1-30-14-15-10-12-23(30,13-11-15)21(16-6-8-17(32-2)9-7-16)29-22(31)18-4-3-5-19(20(18)25)24(26,27)28/h3-9,15,21H,10-14H2,1-2H3,(H,29,31)
InChIKeySIMBCGZPFCTLFN-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-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 46852924
2,3-dichloro-N-[2-(4,4-difluoro-1-piperidyl)-2-(4-methoxyphenyl)ethyl]benzamide
CID 73672102
4-chloro-N-[(1R)-1-[4-[4-(difluoromethoxy)phenyl]cyclohexyl]propyl]benzamide
CID 164613724
2-(2-chloro-6-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 4880420
2,3-Dichloro-N-[2-(4-methoxy-phenyl)-2-piperidin-1-yl-ethyl]-benzamide
CID 60419227
US9415055, 2-Chloro-N-[2-(4-methoxy-phenyl)-2-piperidin-1-yl-ethyl]-5-methyl-benzamide
CID 73671882
US9415055, 2-Chloro-N-[2-(4-methoxy-phenyl)-2-morpholin-4-yl-ethyl]-5-methyl-benzamide
CID 73673677
US11014963, Example 1
CID 137365523
Bz(2-Cl)-Ala-nTyr(Me)-Val-CF3
CID 137365601
US11014963, Example 28
CID 162369435

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(4-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 46853406) is 2-chloro-N-[(4-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(4-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(4-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide is COc1ccc(C(NC(=O)c2cccc(C(F)(F)F)c2Cl)C23CCC(CC2)CN3C)cc1.
What is the InChIKey of 2-chloro-N-[(4-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SIMBCGZPFCTLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N2O2/c1-30-14-15-10-12-23(30,13-11-15)21(16-6-8-17(32-2)9-7-16)29-22(31)18-4-3-5-19(20(18)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-[(4-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(4-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-[(4-methoxyphenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46853406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).