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

C21H22ClF3N2O2 — CID 46852155

IUPAC2-chloro-N-[furan-2-yl-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCN1CC2CCC1(C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccco1)CC2
InChIInChI=1S/C21H22ClF3N2O2/c1-27-12-13-7-9-20(27,10-8-13)18(16-6-3-11-29-16)26-19(28)14-4-2-5-15(17(14)22)21(23,24)25/h2-6,11,13,18H,7-10,12H2,1H3,(H,26,28)
InChIKeyCGDMCRFNNRRDRW-UHFFFAOYSA-N
MW426.87 g/mol
LogP5.30
Rot. Bonds4

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

2-chloro-N-[furan-2-yl-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 46852155) has the molecular formula C21H22ClF3N2O2 and a molecular weight of 426.87 g/mol. Its IUPAC name is 2-chloro-N-[furan-2-yl-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[furan-2-yl-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID46852155
Molecular FormulaC21H22ClF3N2O2
Molecular Weight426.87 g/mol
Exact Mass426.13
IUPAC Name2-chloro-N-[furan-2-yl-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCN1CC2CCC1(C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccco1)CC2
InChIInChI=1S/C21H22ClF3N2O2/c1-27-12-13-7-9-20(27,10-8-13)18(16-6-3-11-29-16)26-19(28)14-4-2-5-15(17(14)22)21(23,24)25/h2-6,11,13,18H,7-10,12H2,1H3,(H,26,28)
InChIKeyCGDMCRFNNRRDRW-UHFFFAOYSA-N
XLogP5.30
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.87
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(5-methylfuran-2-yl)methyl]benzamide
CID 46852464
2-chloro-N-(2-(dimethylamino)-2-(furan-2-yl)ethyl)-6-fluorobenzamide
CID 4879644
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
1-(4-chlorobenzoyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]piperidine-3-carboxamide
CID 2999731
N-(2-(dimethylamino)-2-(furan-2-yl)ethyl)-3-(trifluoromethyl)benzamide
CID 4803620
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 4882512
N-(4-chlorobenzyl)-N''-[2-(2-furyl)-2-morpholino-ethyl]oxamide
CID 12005935
N1-(2-chlorobenzyl)-N2-(2-(furan-2-yl)-2-morpholinoethyl)oxalamide
CID 16194901
4-chloro-N-[3-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]benzamide
CID 24687977
N-[2-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-3-methylbenzamide
CID 24982269
3-chloro-N-[2-(furan-2-yl)-2-(morpholin-4-yl)ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[furan-2-yl-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[furan-2-yl-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 46852155) is 2-chloro-N-[furan-2-yl-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[furan-2-yl-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[furan-2-yl-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide is CN1CC2CCC1(C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccco1)CC2.
What is the InChIKey of 2-chloro-N-[furan-2-yl-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CGDMCRFNNRRDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O2/c1-27-12-13-7-9-20(27,10-8-13)18(16-6-3-11-29-16)26-19(28)14-4-2-5-15(17(14)22)21(23,24)25/h2-6,11,13,18H,7-10,12H2,1H3,(H,26,28).
What are the key properties of 2-chloro-N-[furan-2-yl-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[furan-2-yl-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 426.87 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[furan-2-yl-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46852155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).