5-[4-[2-[4-[3-carbamoyl-4-(ethoxymethoxy)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(ethoxymethoxy)benzamide

C35H32F6N2O6 — CID 87103600

About 5-[4-[2-[4-[3-carbamoyl-4-(ethoxymethoxy)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(ethoxymethoxy)benzamide

5-[4-[2-[4-[3-carbamoyl-4-(ethoxymethoxy)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(ethoxymethoxy)benzamide (PubChem CID 87103600) has the molecular formula C35H32F6N2O6 and a molecular weight of 690.64 g/mol. Its IUPAC name is 5-[4-[2-[4-[3-carbamoyl-4-(ethoxymethoxy)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(ethoxymethoxy)benzamide.

Molecular Properties

• Compound Name: 5-[4-[2-[4-[3-carbamoyl-4-(ethoxymethoxy)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(ethoxymethoxy)benzamide
• PubChem CID: 87103600
• Molecular Formula: C35H32F6N2O6
• Molecular Weight: 690.64 g/mol
• Exact Mass: 690.22
• IUPAC Name: 5-[4-[2-[4-[3-carbamoyl-4-(ethoxymethoxy)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(ethoxymethoxy)benzamide
• SMILES: CCOCOc1ccc(-c2ccc(C(c3ccc(-c4ccc(OCOCC)c(C(N)=O)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1C(N)=O
• InChI: InChI=1S/C35H32F6N2O6/c1-3-46-19-48-29-15-9-23(17-27(29)31(42)44)21-5-11-25(12-6-21)33(34(36,37)38,35(39,40)41)26-13-7-22(8-14-26)24-10-16-30(49-20-47-4-2)28(18-24)32(43)45/h5-18H,3-4,19-20H2,1-2H3,(H2,42,44)(H2,43,45)
• InChIKey: ZOENDAAKHXTWOV-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 123.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.64
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[3-carbamoyl-4-(ethoxymethoxy)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(ethoxymethoxy)benzamide?

The IUPAC name of 5-[4-[2-[4-[3-carbamoyl-4-(ethoxymethoxy)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(ethoxymethoxy)benzamide (CID 87103600) is 5-[4-[2-[4-[3-carbamoyl-4-(ethoxymethoxy)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(ethoxymethoxy)benzamide.

What is the SMILES notation for 5-[4-[2-[4-[3-carbamoyl-4-(ethoxymethoxy)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(ethoxymethoxy)benzamide?

The canonical SMILES for 5-[4-[2-[4-[3-carbamoyl-4-(ethoxymethoxy)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(ethoxymethoxy)benzamide is CCOCOc1ccc(-c2ccc(C(c3ccc(-c4ccc(OCOCC)c(C(N)=O)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1C(N)=O.

What is the InChIKey of 5-[4-[2-[4-[3-carbamoyl-4-(ethoxymethoxy)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(ethoxymethoxy)benzamide?

The InChIKey is ZOENDAAKHXTWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F6N2O6/c1-3-46-19-48-29-15-9-23(17-27(29)31(42)44)21-5-11-25(12-6-21)33(34(36,37)38,35(39,40)41)26-13-7-22(8-14-26)24-10-16-30(49-20-47-4-2)28(18-24)32(43)45/h5-18H,3-4,19-20H2,1-2H3,(H2,42,44)(H2,43,45).

What are the key properties of 5-[4-[2-[4-[3-carbamoyl-4-(ethoxymethoxy)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(ethoxymethoxy)benzamide?

5-[4-[2-[4-[3-carbamoyl-4-(ethoxymethoxy)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(ethoxymethoxy)benzamide has a molecular weight of 690.64 g/mol, XLogP of 7.37, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-[3-carbamoyl-4-(ethoxymethoxy)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(ethoxymethoxy)benzamide is sourced from PubChem (CID 87103600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).