N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide

C28H35F3N4O2 — CID 74505534

IUPACN-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccccc1N1CCN(CC2CN3CCC2CC3CNC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C28H35F3N4O2/c1-37-26-5-3-2-4-25(26)34-14-12-33(13-15-34)18-22-19-35-11-10-21(22)16-24(35)17-32-27(36)20-6-8-23(9-7-20)28(29,30)31/h2-9,21-22,24H,10-19H2,1H3,(H,32,36)
InChIKeyPVHQAZJOMXPXKJ-UHFFFAOYSA-N
MW516.61 g/mol
LogP3.98
Rot. Bonds7

About N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide

N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 74505534) has the molecular formula C28H35F3N4O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID74505534
Molecular FormulaC28H35F3N4O2
Molecular Weight516.61 g/mol
Exact Mass516.27
IUPAC NameN-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccccc1N1CCN(CC2CN3CCC2CC3CNC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C28H35F3N4O2/c1-37-26-5-3-2-4-25(26)34-14-12-33(13-15-34)18-22-19-35-11-10-21(22)16-24(35)17-32-27(36)20-6-8-23(9-7-20)28(29,30)31/h2-9,21-22,24H,10-19H2,1H3,(H,32,36)
InChIKeyPVHQAZJOMXPXKJ-UHFFFAOYSA-N
XLogP3.98
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 162853210
N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 40779644
N-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 74451049
N-[[(2R,4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 25389258
N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 73149338
4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 163086874
1-(furan-2-ylmethyl)-3-[[(2R,4S,5R)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 162796002
N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]-4-(trifluoromethyl)benzamide
CID 44532094
4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74579531
4-(dimethylamino)-N-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 28991105
N-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 40779613
4-(dimethylamino)-N-[[5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74736674

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide (CID 74505534) is N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide is COc1ccccc1N1CCN(CC2CN3CCC2CC3CNC(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is PVHQAZJOMXPXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O2/c1-37-26-5-3-2-4-25(26)34-14-12-33(13-15-34)18-22-19-35-11-10-21(22)16-24(35)17-32-27(36)20-6-8-23(9-7-20)28(29,30)31/h2-9,21-22,24H,10-19H2,1H3,(H,32,36).
What are the key properties of N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?
N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 516.61 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 74505534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).