N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-ethoxybenzamide;bis(2,2,2-trifluoroacetic acid)

C32H33F6N3O6 — CID 87614195

About N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-ethoxybenzamide;bis(2,2,2-trifluoroacetic acid)

N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-ethoxybenzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87614195) has the molecular formula C32H33F6N3O6 and a molecular weight of 669.62 g/mol. Its IUPAC name is N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-ethoxybenzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-ethoxybenzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87614195
• Molecular Formula: C32H33F6N3O6
• Molecular Weight: 669.62 g/mol
• Exact Mass: 669.23
• IUPAC Name: N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-ethoxybenzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1cccc(C(=O)NCc2cccc(-c3cccc(CN4C[C@@H]5C[C@H]4CN5)c3)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H31N3O2.2C2HF3O2/c1-2-33-27-11-5-10-24(14-27)28(32)30-16-20-6-3-8-22(12-20)23-9-4-7-21(13-23)18-31-19-25-15-26(31)17-29-25;2*3-2(4,5)1(6)7/h3-14,25-26,29H,2,15-19H2,1H3,(H,30,32);2*(H,6,7)/t25-,26-;;/m0../s1
• InChIKey: SEMIPDMXOVDVIU-HWTGJJCHSA-N
• XLogP: 5.49
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.62
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-ethoxybenzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-ethoxybenzamide;bis(2,2,2-trifluoroacetic acid) (CID 87614195) is N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-ethoxybenzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-ethoxybenzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-ethoxybenzamide;bis(2,2,2-trifluoroacetic acid) is CCOc1cccc(C(=O)NCc2cccc(-c3cccc(CN4C[C@@H]5C[C@H]4CN5)c3)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-ethoxybenzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SEMIPDMXOVDVIU-HWTGJJCHSA-N. The full InChI is InChI=1S/C28H31N3O2.2C2HF3O2/c1-2-33-27-11-5-10-24(14-27)28(32)30-16-20-6-3-8-22(12-20)23-9-4-7-21(13-23)18-31-19-25-15-26(31)17-29-25;2*3-2(4,5)1(6)7/h3-14,25-26,29H,2,15-19H2,1H3,(H,30,32);2*(H,6,7)/t25-,26-;;/m0../s1.

What are the key properties of N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-ethoxybenzamide;bis(2,2,2-trifluoroacetic acid)?

N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-ethoxybenzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 669.62 g/mol, XLogP of 5.49, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methyl]-3-ethoxybenzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87614195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).