N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide

C21H28F3N3O — CID 40779644

IUPACN-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H28F3N3O/c22-21(23,24)18-5-3-15(4-6-18)20(28)25-12-19-11-16-7-10-27(19)14-17(16)13-26-8-1-2-9-26/h3-6,16-17,19H,1-2,7-14H2,(H,25,28)/t16-,17-,19+/m0/s1
InChIKeyMVDNTCKVTXVYBA-JENIJYKNSA-N
MW395.47 g/mol
LogP3.24
Rot. Bonds5

About N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide

N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 40779644) has the molecular formula C21H28F3N3O and a molecular weight of 395.47 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID40779644
Molecular FormulaC21H28F3N3O
Molecular Weight395.47 g/mol
Exact Mass395.22
IUPAC NameN-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H28F3N3O/c22-21(23,24)18-5-3-15(4-6-18)20(28)25-12-19-11-16-7-10-27(19)14-17(16)13-26-8-1-2-9-26/h3-6,16-17,19H,1-2,7-14H2,(H,25,28)/t16-,17-,19+/m0/s1
InChIKeyMVDNTCKVTXVYBA-JENIJYKNSA-N
XLogP3.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 74451049
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-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 73149338
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
4-(dimethylamino)-N-[[5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74736674
N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 74505534
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-[(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
1-(4-acetylphenyl)-3-[[5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 74736342
4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 28991031
1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 162945188

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide (CID 40779644) is N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide is O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is MVDNTCKVTXVYBA-JENIJYKNSA-N. The full InChI is InChI=1S/C21H28F3N3O/c22-21(23,24)18-5-3-15(4-6-18)20(28)25-12-19-11-16-7-10-27(19)14-17(16)13-26-8-1-2-9-26/h3-6,16-17,19H,1-2,7-14H2,(H,25,28)/t16-,17-,19+/m0/s1.
What are the key properties of N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?
N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 395.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 40779644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).