4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide

C55H66FN7O8S — CID 171639036

About 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide

4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide (PubChem CID 171639036) has the molecular formula C55H66FN7O8S and a molecular weight of 1004.24 g/mol. Its IUPAC name is 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide.

Molecular Properties

• Compound Name: 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide
• PubChem CID: 171639036
• Molecular Formula: C55H66FN7O8S
• Molecular Weight: 1004.24 g/mol
• Exact Mass: 1003.47
• IUPAC Name: 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide
• SMILES: CCn1c2ccc(CNCCOCCOCCOCCOCCn3cc(COC4CCC(NC(=O)c5cc(F)c(NC(C)=O)c(O[C@@H](C)c6ccccc6)c5)CC4)nn3)cc2c2ccc(-c3cccs3)cc21
• InChI: InChI=1S/C55H66FN7O8S/c1-4-63-50-19-12-40(31-48(50)47-18-13-42(33-51(47)63)53-11-8-30-72-53)35-57-20-22-66-24-26-68-28-29-69-27-25-67-23-21-62-36-45(60-61-62)37-70-46-16-14-44(15-17-46)59-55(65)43-32-49(56)54(58-39(3)64)52(34-43)71-38(2)41-9-6-5-7-10-41/h5-13,18-19,30-34,36,38,44,46,57H,4,14-17,20-29,35,37H2,1-3H3,(H,58,64)(H,59,65)/t38-,44?,46?/m0/s1
• InChIKey: XKPUTDBEVXKLHL-VYTFWUILSA-N
• XLogP: 9.49
• TPSA: 161.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.24
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide?

The IUPAC name of 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide (CID 171639036) is 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide.

What is the SMILES notation for 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide?

The canonical SMILES for 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide is CCn1c2ccc(CNCCOCCOCCOCCOCCn3cc(COC4CCC(NC(=O)c5cc(F)c(NC(C)=O)c(O[C@@H](C)c6ccccc6)c5)CC4)nn3)cc2c2ccc(-c3cccs3)cc21.

What is the InChIKey of 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide?

The InChIKey is XKPUTDBEVXKLHL-VYTFWUILSA-N. The full InChI is InChI=1S/C55H66FN7O8S/c1-4-63-50-19-12-40(31-48(50)47-18-13-42(33-51(47)63)53-11-8-30-72-53)35-57-20-22-66-24-26-68-28-29-69-27-25-67-23-21-62-36-45(60-61-62)37-70-46-16-14-44(15-17-46)59-55(65)43-32-49(56)54(58-39(3)64)52(34-43)71-38(2)41-9-6-5-7-10-41/h5-13,18-19,30-34,36,38,44,46,57H,4,14-17,20-29,35,37H2,1-3H3,(H,58,64)(H,59,65)/t38-,44?,46?/m0/s1.

What are the key properties of 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide?

4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide has a molecular weight of 1004.24 g/mol, XLogP of 9.49, 28 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]cyclohexyl]-3-fluoro-5-[(1S)-1-phenylethoxy]benzamide is sourced from PubChem (CID 171639036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).