6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid;3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]propanoic acid;(E)-3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]prop-2-enoic acid

C102H79Cl3F24N6O12 — CID 123897338

About 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid;3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]propanoic acid;(E)-3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]prop-2-enoic acid

6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid;3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]propanoic acid;(E)-3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]prop-2-enoic acid (PubChem CID 123897338) has the molecular formula C102H79Cl3F24N6O12 and a molecular weight of 2143.09 g/mol. Its IUPAC name is 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid;3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]propanoic acid;(E)-3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid;3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]propanoic acid;(E)-3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]prop-2-enoic acid
• PubChem CID: 123897338
• Molecular Formula: C102H79Cl3F24N6O12
• Molecular Weight: 2143.09 g/mol
• Exact Mass: 2140.44
• IUPAC Name: 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid;3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]propanoic acid;(E)-3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]prop-2-enoic acid
• SMILES: Cc1ccc(C(=O)N[C@@](Cc2ccc(/C=C/C(=O)O)cc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F.Cc1ccc(C(=O)N[C@@](Cc2ccc(CCC(=O)O)cc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F.Cc1ccc(C(=O)N[C@@](Cc2ccc(CCCCCC(=O)O)cc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F
• InChI: InChI=1S/C36H31ClF8N2O4.C33H25ClF8N2O4.C33H23ClF8N2O4/c1-21-7-12-24(15-29(21)35(41,42)43)32(50)47-34(30-14-13-26(37)20-46-30,25-16-27(38)18-28(17-25)51-36(44,45)33(39)40)19-23-10-8-22(9-11-23)5-3-2-4-6-31(48)49;2*1-18-2-8-21(12-26(18)32(38,39)40)29(47)44-31(27-10-9-23(34)17-43-27,16-20-5-3-19(4-6-20)7-11-28(45)46)22-13-24(35)15-25(14-22)48-33(41,42)30(36)37/h7-18,20,33H,2-6,19H2,1H3,(H,47,50)(H,48,49);2-6,8-10,12-15,17,30H,7,11,16H2,1H3,(H,44,47)(H,45,46);2-15,17,30H,16H2,1H3,(H,44,47)(H,45,46)/b;;11-7+/t34-;2*31-/m000/s1
• InChIKey: GAQXCPMLJFSICD-ZZSBOBJOSA-N
• XLogP: 26.37
• TPSA: 265.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2143.09
LogP ≤ 5	26.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid;3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]propanoic acid;(E)-3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]prop-2-enoic acid?

The IUPAC name of 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid;3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]propanoic acid;(E)-3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]prop-2-enoic acid (CID 123897338) is 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid;3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]propanoic acid;(E)-3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid;3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]propanoic acid;(E)-3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid;3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]propanoic acid;(E)-3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]prop-2-enoic acid is Cc1ccc(C(=O)N[C@@](Cc2ccc(/C=C/C(=O)O)cc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F.Cc1ccc(C(=O)N[C@@](Cc2ccc(CCC(=O)O)cc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F.Cc1ccc(C(=O)N[C@@](Cc2ccc(CCCCCC(=O)O)cc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F.

What is the InChIKey of 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid;3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]propanoic acid;(E)-3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]prop-2-enoic acid?

The InChIKey is GAQXCPMLJFSICD-ZZSBOBJOSA-N. The full InChI is InChI=1S/C36H31ClF8N2O4.C33H25ClF8N2O4.C33H23ClF8N2O4/c1-21-7-12-24(15-29(21)35(41,42)43)32(50)47-34(30-14-13-26(37)20-46-30,25-16-27(38)18-28(17-25)51-36(44,45)33(39)40)19-23-10-8-22(9-11-23)5-3-2-4-6-31(48)49;2*1-18-2-8-21(12-26(18)32(38,39)40)29(47)44-31(27-10-9-23(34)17-43-27,16-20-5-3-19(4-6-20)7-11-28(45)46)22-13-24(35)15-25(14-22)48-33(41,42)30(36)37/h7-18,20,33H,2-6,19H2,1H3,(H,47,50)(H,48,49);2-6,8-10,12-15,17,30H,7,11,16H2,1H3,(H,44,47)(H,45,46);2-15,17,30H,16H2,1H3,(H,44,47)(H,45,46)/b;;11-7+/t34-;2*31-/m000/s1.

What are the key properties of 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid;3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]propanoic acid;(E)-3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]prop-2-enoic acid?

6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid;3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]propanoic acid;(E)-3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]prop-2-enoic acid has a molecular weight of 2143.09 g/mol, XLogP of 26.37, 38 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid;3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]propanoic acid;(E)-3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123897338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).