6-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]hexanoic acid

C36H29F10NO5 — CID 59458722

About 6-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]hexanoic acid

6-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]hexanoic acid (PubChem CID 59458722) has the molecular formula C36H29F10NO5 and a molecular weight of 745.61 g/mol. Its IUPAC name is 6-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]hexanoic acid
• PubChem CID: 59458722
• Molecular Formula: C36H29F10NO5
• Molecular Weight: 745.61 g/mol
• Exact Mass: 745.19
• IUPAC Name: 6-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]hexanoic acid
• SMILES: O=C(O)CCCCCc1ccc(CC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1
• InChI: InChI=1S/C36H29F10NO5/c37-30-17-16-24(18-29(30)34(38,39)40)32(50)47-33(25-7-4-9-27(19-25)51-35(41,42)43,26-8-5-10-28(20-26)52-36(44,45)46)21-23-14-12-22(13-15-23)6-2-1-3-11-31(48)49/h4-5,7-10,12-20H,1-3,6,11,21H2,(H,47,50)(H,48,49)
• InChIKey: IVXQSAPGSAQKEL-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.61
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]hexanoic acid?

The IUPAC name of 6-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]hexanoic acid (CID 59458722) is 6-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]hexanoic acid.

What is the SMILES notation for 6-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]hexanoic acid?

The canonical SMILES for 6-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]hexanoic acid is O=C(O)CCCCCc1ccc(CC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1.

What is the InChIKey of 6-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]hexanoic acid?

The InChIKey is IVXQSAPGSAQKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F10NO5/c37-30-17-16-24(18-29(30)34(38,39)40)32(50)47-33(25-7-4-9-27(19-25)51-35(41,42)43,26-8-5-10-28(20-26)52-36(44,45)46)21-23-14-12-22(13-15-23)6-2-1-3-11-31(48)49/h4-5,7-10,12-20H,1-3,6,11,21H2,(H,47,50)(H,48,49).

What are the key properties of 6-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]hexanoic acid?

6-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]hexanoic acid has a molecular weight of 745.61 g/mol, XLogP of 9.75, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]hexanoic acid is sourced from PubChem (CID 59458722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).