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

C21H28F3N3O — CID 40779613

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

N-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 40779613) has the molecular formula C21H28F3N3O and a molecular weight of 395.47 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 40779613
• Molecular Formula: C21H28F3N3O
• Molecular Weight: 395.47 g/mol
• Exact Mass: 395.22
• IUPAC Name: N-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
• SMILES: C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C21H28F3N3O/c1-3-9-26(2)13-17-14-27-10-8-16(17)11-19(27)12-25-20(28)15-4-6-18(7-5-15)21(22,23)24/h3-7,16-17,19H,1,8-14H2,2H3,(H,25,28)/t16-,17-,19+/m0/s1
• InChIKey: SQOCWKNXBUYSGR-JENIJYKNSA-N
• XLogP: 3.26
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.47
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of 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) is N-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide is C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?

The InChIKey is SQOCWKNXBUYSGR-JENIJYKNSA-N. The full InChI is InChI=1S/C21H28F3N3O/c1-3-9-26(2)13-17-14-27-10-8-16(17)11-19(27)12-25-20(28)15-4-6-18(7-5-15)21(22,23)24/h3-7,16-17,19H,1,8-14H2,2H3,(H,25,28)/t16-,17-,19+/m0/s1.

What are the key properties of N-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?

N-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 395.47 g/mol, XLogP of 3.26, 7 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-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 40779613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).