1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[[3-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]cyclohexyl]methyl]urea;2,2,2-trifluoroacetic acid

C48H67F3N6O4 — CID 158721523

About 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[[3-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]cyclohexyl]methyl]urea;2,2,2-trifluoroacetic acid

1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[[3-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]cyclohexyl]methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 158721523) has the molecular formula C48H67F3N6O4 and a molecular weight of 849.10 g/mol. Its IUPAC name is 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[[3-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]cyclohexyl]methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[[3-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]cyclohexyl]methyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 158721523
• Molecular Formula: C48H67F3N6O4
• Molecular Weight: 849.10 g/mol
• Exact Mass: 848.52
• IUPAC Name: 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[[3-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]cyclohexyl]methyl]urea;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCC1CCCC(CNC(=O)NC2CCC(CCN3[C@@H]4CC[C@H]3c3ccccc34)CC2)C1)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C46H66N6O2.C2HF3O2/c53-45(49-35-16-12-31(13-17-35)24-26-51-41-20-21-42(51)38-9-2-1-8-37(38)41)47-29-33-6-5-7-34(28-33)30-48-46(54)50-36-18-14-32(15-19-36)25-27-52-43-22-23-44(52)40-11-4-3-10-39(40)43;3-2(4,5)1(6)7/h1-4,8-11,31-36,41-44H,5-7,12-30H2,(H2,47,49,53)(H2,48,50,54);(H,6,7)/t31?,32?,33?,34?,35?,36?,41-,42+,43-,44+
• InChIKey: IJZAXOLVNOPWAX-XFGSVHHOSA-N
• XLogP: 9.71
• TPSA: 126.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.10
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[[3-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]cyclohexyl]methyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[[3-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]cyclohexyl]methyl]urea;2,2,2-trifluoroacetic acid (CID 158721523) is 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[[3-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]cyclohexyl]methyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[[3-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]cyclohexyl]methyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[[3-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]cyclohexyl]methyl]urea;2,2,2-trifluoroacetic acid is O=C(NCC1CCCC(CNC(=O)NC2CCC(CCN3[C@@H]4CC[C@H]3c3ccccc34)CC2)C1)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[[3-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]cyclohexyl]methyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is IJZAXOLVNOPWAX-XFGSVHHOSA-N. The full InChI is InChI=1S/C46H66N6O2.C2HF3O2/c53-45(49-35-16-12-31(13-17-35)24-26-51-41-20-21-42(51)38-9-2-1-8-37(38)41)47-29-33-6-5-7-34(28-33)30-48-46(54)50-36-18-14-32(15-19-36)25-27-52-43-22-23-44(52)40-11-4-3-10-39(40)43;3-2(4,5)1(6)7/h1-4,8-11,31-36,41-44H,5-7,12-30H2,(H2,47,49,53)(H2,48,50,54);(H,6,7)/t31?,32?,33?,34?,35?,36?,41-,42+,43-,44+;.

What are the key properties of 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[[3-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]cyclohexyl]methyl]urea;2,2,2-trifluoroacetic acid?

1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[[3-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]cyclohexyl]methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 849.10 g/mol, XLogP of 9.71, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[[3-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]cyclohexyl]methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158721523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).