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

C56H67F3N6O4 — CID 87868924

About 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[[4-[(E)-2-[4-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]phenyl]ethenyl]phenyl]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-[[4-[(E)-2-[4-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]phenyl]ethenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 87868924) has the molecular formula C56H67F3N6O4 and a molecular weight of 945.18 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-[[4-[(E)-2-[4-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]phenyl]ethenyl]phenyl]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-[[4-[(E)-2-[4-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]phenyl]ethenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 87868924
• Molecular Formula: C56H67F3N6O4
• Molecular Weight: 945.18 g/mol
• Exact Mass: 944.52
• IUPAC Name: 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[[4-[(E)-2-[4-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]phenyl]ethenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCc1ccc(/C=C/c2ccc(CNC(=O)NC3CCC(CCN4[C@@H]5CC[C@H]4c4ccccc45)CC3)cc2)cc1)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C54H66N6O2.C2HF3O2/c61-53(57-43-23-19-39(20-24-43)31-33-59-49-27-28-50(59)46-6-2-1-5-45(46)49)55-35-41-15-11-37(12-16-41)9-10-38-13-17-42(18-14-38)36-56-54(62)58-44-25-21-40(22-26-44)32-34-60-51-29-30-52(60)48-8-4-3-7-47(48)51;3-2(4,5)1(6)7/h1-18,39-40,43-44,49-52H,19-36H2,(H2,55,57,61)(H2,56,58,62);(H,6,7)/b10-9+;/t39?,40?,43?,44?,49-,50+,51-,52+
• InChIKey: QONREFFGZGMPGQ-FWTAIJBJSA-N
• XLogP: 11.77
• TPSA: 126.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.18
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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-[[4-[(E)-2-[4-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]phenyl]ethenyl]phenyl]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-[[4-[(E)-2-[4-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]phenyl]ethenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid (CID 87868924) is 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[[4-[(E)-2-[4-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]phenyl]ethenyl]phenyl]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-[[4-[(E)-2-[4-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]phenyl]ethenyl]phenyl]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-[[4-[(E)-2-[4-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]phenyl]ethenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid is O=C(NCc1ccc(/C=C/c2ccc(CNC(=O)NC3CCC(CCN4[C@@H]5CC[C@H]4c4ccccc45)CC3)cc2)cc1)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-[[4-[(E)-2-[4-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]phenyl]ethenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is QONREFFGZGMPGQ-FWTAIJBJSA-N. The full InChI is InChI=1S/C54H66N6O2.C2HF3O2/c61-53(57-43-23-19-39(20-24-43)31-33-59-49-27-28-50(59)46-6-2-1-5-45(46)49)55-35-41-15-11-37(12-16-41)9-10-38-13-17-42(18-14-38)36-56-54(62)58-44-25-21-40(22-26-44)32-34-60-51-29-30-52(60)48-8-4-3-7-47(48)51;3-2(4,5)1(6)7/h1-18,39-40,43-44,49-52H,19-36H2,(H2,55,57,61)(H2,56,58,62);(H,6,7)/b10-9+;/t39?,40?,43?,44?,49-,50+,51-,52+;.

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-[[4-[(E)-2-[4-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]phenyl]ethenyl]phenyl]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-[[4-[(E)-2-[4-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]phenyl]ethenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 945.18 g/mol, XLogP of 11.77, 14 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-[[4-[(E)-2-[4-[[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]methyl]phenyl]ethenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87868924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).