N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethoxy]benzamide;2,2,2-trifluoroacetic acid

C47H57F3N4O5 — CID 69307546

About N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethoxy]benzamide;2,2,2-trifluoroacetic acid

N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethoxy]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 69307546) has the molecular formula C47H57F3N4O5 and a molecular weight of 814.99 g/mol. Its IUPAC name is N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethoxy]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethoxy]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 69307546
• Molecular Formula: C47H57F3N4O5
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.43
• IUPAC Name: N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethoxy]benzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(COc1ccc(C(=O)NC2CCC(CCN3[C@@H]4CC[C@H]3c3ccccc34)CC2)cc1)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C45H56N4O3.C2HF3O2/c50-44(46-33-15-9-30(10-16-33)25-27-48-40-21-22-41(48)37-6-2-1-5-36(37)40)29-52-35-19-13-32(14-20-35)45(51)47-34-17-11-31(12-18-34)26-28-49-42-23-24-43(49)39-8-4-3-7-38(39)42;3-2(4,5)1(6)7/h1-8,13-14,19-20,30-31,33-34,40-43H,9-12,15-18,21-29H2,(H,46,50)(H,47,51);(H,6,7)/t30?,31?,33?,34?,40-,41+,42-,43+
• InChIKey: IMWYXULXOJSYDO-VOVLTFKDSA-N
• XLogP: 9.23
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethoxy]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethoxy]benzamide;2,2,2-trifluoroacetic acid (CID 69307546) is N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethoxy]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethoxy]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethoxy]benzamide;2,2,2-trifluoroacetic acid is O=C(COc1ccc(C(=O)NC2CCC(CCN3[C@@H]4CC[C@H]3c3ccccc34)CC2)cc1)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethoxy]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is IMWYXULXOJSYDO-VOVLTFKDSA-N. The full InChI is InChI=1S/C45H56N4O3.C2HF3O2/c50-44(46-33-15-9-30(10-16-33)25-27-48-40-21-22-41(48)37-6-2-1-5-36(37)40)29-52-35-19-13-32(14-20-35)45(51)47-34-17-11-31(12-18-34)26-28-49-42-23-24-43(49)39-8-4-3-7-38(39)42;3-2(4,5)1(6)7/h1-8,13-14,19-20,30-31,33-34,40-43H,9-12,15-18,21-29H2,(H,46,50)(H,47,51);(H,6,7)/t30?,31?,33?,34?,40-,41+,42-,43+;.

What are the key properties of N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethoxy]benzamide;2,2,2-trifluoroacetic acid?

N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethoxy]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 814.99 g/mol, XLogP of 9.23, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethoxy]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69307546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).