N-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzamide

C40H52F3N7O10S — CID 118860577

About N-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzamide

N-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzamide (PubChem CID 118860577) has the molecular formula C40H52F3N7O10S and a molecular weight of 879.96 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzamide
• PubChem CID: 118860577
• Molecular Formula: C40H52F3N7O10S
• Molecular Weight: 879.96 g/mol
• Exact Mass: 879.34
• IUPAC Name: N-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzamide
• SMILES: O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCOCCOCCOCCNC(=O)c1cccc(Oc2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
• InChI: InChI=1S/C40H52F3N7O10S/c41-40(42,43)60-30-10-8-29(9-11-30)48-34-25-36(47-27-46-34)59-31-5-3-4-28(24-31)38(52)45-13-15-55-17-19-57-21-23-58-22-20-56-18-16-54-14-12-44-35(51)7-2-1-6-33-37-32(26-61-33)49-39(53)50-37/h3-5,8-11,24-25,27,32-33,37H,1-2,6-7,12-23,26H2,(H,44,51)(H,45,52)(H,46,47,48)(H2,49,50,53)
• InChIKey: UJISONJSXWPKTG-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 201.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.96
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzamide?

The IUPAC name of N-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzamide (CID 118860577) is N-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzamide.

What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzamide?

The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzamide is O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCOCCOCCOCCNC(=O)c1cccc(Oc2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1.

What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzamide?

The InChIKey is UJISONJSXWPKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52F3N7O10S/c41-40(42,43)60-30-10-8-29(9-11-30)48-34-25-36(47-27-46-34)59-31-5-3-4-28(24-31)38(52)45-13-15-55-17-19-57-21-23-58-22-20-56-18-16-54-14-12-44-35(51)7-2-1-6-33-37-32(26-61-33)49-39(53)50-37/h3-5,8-11,24-25,27,32-33,37H,1-2,6-7,12-23,26H2,(H,44,51)(H,45,52)(H,46,47,48)(H2,49,50,53).

What are the key properties of N-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzamide?

N-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzamide has a molecular weight of 879.96 g/mol, XLogP of 4.57, 29 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 118860577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).