N-[[(2R,4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide

C26H30F3N3O — CID 25389258

About N-[[(2R,4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide

N-[[(2R,4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 25389258) has the molecular formula C26H30F3N3O and a molecular weight of 457.54 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[[(2R,4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 25389258
• Molecular Formula: C26H30F3N3O
• Molecular Weight: 457.54 g/mol
• Exact Mass: 457.23
• IUPAC Name: N-[[(2R,4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
• SMILES: O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H30F3N3O/c27-26(28,29)23-7-5-19(6-8-23)25(33)30-14-24-13-20-10-12-32(24)17-22(20)16-31-11-9-18-3-1-2-4-21(18)15-31/h1-8,20,22,24H,9-17H2,(H,30,33)/t20-,22-,24+/m0/s1
• InChIKey: KMKFFZIYKPJAJJ-ODGPQVTHSA-N
• XLogP: 4.20
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.54
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of 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) is N-[[(2R,4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[[(2R,4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[[(2R,4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-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]2CN1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[[(2R,4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?

The InChIKey is KMKFFZIYKPJAJJ-ODGPQVTHSA-N. The full InChI is InChI=1S/C26H30F3N3O/c27-26(28,29)23-7-5-19(6-8-23)25(33)30-14-24-13-20-10-12-32(24)17-22(20)16-31-11-9-18-3-1-2-4-21(18)15-31/h1-8,20,22,24H,9-17H2,(H,30,33)/t20-,22-,24+/m0/s1.

What are the key properties of N-[[(2R,4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide?

N-[[(2R,4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 457.54 g/mol, XLogP of 4.20, 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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 25389258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).