5-[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenoxy]pentanoic acid

C35H27F10NO5 — CID 59541204

About 5-[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenoxy]pentanoic acid

5-[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenoxy]pentanoic acid (PubChem CID 59541204) has the molecular formula C35H27F10NO5 and a molecular weight of 731.58 g/mol. Its IUPAC name is 5-[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenoxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenoxy]pentanoic acid
• PubChem CID: 59541204
• Molecular Formula: C35H27F10NO5
• Molecular Weight: 731.58 g/mol
• Exact Mass: 731.17
• IUPAC Name: 5-[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenoxy]pentanoic acid
• SMILES: O=C(O)CCCCOc1cc([C@@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
• InChI: InChI=1S/C35H27F10NO5/c36-24-15-23(16-25(18-24)51-35(44,45)32(39)40)33(19-20-6-2-1-3-7-20,46-31(49)21-9-11-27(37)26(14-21)34(41,42)43)22-10-12-28(38)29(17-22)50-13-5-4-8-30(47)48/h1-3,6-7,9-12,14-18,32H,4-5,8,13,19H2,(H,46,49)(H,47,48)/t33-/m1/s1
• InChIKey: HRPOVRWILSRRTL-MGBGTMOVSA-N
• XLogP: 8.91
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.58
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenoxy]pentanoic acid?

The IUPAC name of 5-[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenoxy]pentanoic acid (CID 59541204) is 5-[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenoxy]pentanoic acid.

What is the SMILES notation for 5-[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenoxy]pentanoic acid?

The canonical SMILES for 5-[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenoxy]pentanoic acid is O=C(O)CCCCOc1cc([C@@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F.

What is the InChIKey of 5-[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenoxy]pentanoic acid?

The InChIKey is HRPOVRWILSRRTL-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H27F10NO5/c36-24-15-23(16-25(18-24)51-35(44,45)32(39)40)33(19-20-6-2-1-3-7-20,46-31(49)21-9-11-27(37)26(14-21)34(41,42)43)22-10-12-28(38)29(17-22)50-13-5-4-8-30(47)48/h1-3,6-7,9-12,14-18,32H,4-5,8,13,19H2,(H,46,49)(H,47,48)/t33-/m1/s1.

What are the key properties of 5-[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenoxy]pentanoic acid?

5-[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenoxy]pentanoic acid has a molecular weight of 731.58 g/mol, XLogP of 8.91, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-5-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]phenoxy]pentanoic acid is sourced from PubChem (CID 59541204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).