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

C35H28ClF9N2O4 — CID 58920609

IUPAC6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid
SMILESO=C(O)CCCCCc1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C35H28ClF9N2O4/c36-24-11-13-29(46-19-24)33(23-15-25(37)17-26(16-23)51-35(44,45)32(39)40,47-31(50)22-10-12-28(38)27(14-22)34(41,42)43)18-21-8-6-20(7-9-21)4-2-1-3-5-30(48)49/h6-17,19,32H,1-5,18H2,(H,47,50)(H,48,49)/t33-/m0/s1
InChIKeyLGMFEPSBAJJXPB-XIFFEERXSA-N
MW747.05 g/mol
LogP9.37
Rot. Bonds15

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

6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid (PubChem CID 58920609) has the molecular formula C35H28ClF9N2O4 and a molecular weight of 747.05 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-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid.

Molecular Properties

Compound Name6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid
PubChem CID58920609
Molecular FormulaC35H28ClF9N2O4
Molecular Weight747.05 g/mol
Exact Mass746.16
IUPAC Name6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid
SMILESO=C(O)CCCCCc1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C35H28ClF9N2O4/c36-24-11-13-29(46-19-24)33(23-15-25(37)17-26(16-23)51-35(44,45)32(39)40,47-31(50)22-10-12-28(38)27(14-22)34(41,42)43)18-21-8-6-20(7-9-21)4-2-1-3-5-30(48)49/h6-17,19,32H,1-5,18H2,(H,47,50)(H,48,49)/t33-/m0/s1
InChIKeyLGMFEPSBAJJXPB-XIFFEERXSA-N
XLogP9.37
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.05
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic 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-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid (CID 58920609) is 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic 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-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic 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-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid is O=C(O)CCCCCc1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1.
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-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid?
The InChIKey is LGMFEPSBAJJXPB-XIFFEERXSA-N. The full InChI is InChI=1S/C35H28ClF9N2O4/c36-24-11-13-29(46-19-24)33(23-15-25(37)17-26(16-23)51-35(44,45)32(39)40,47-31(50)22-10-12-28(38)27(14-22)34(41,42)43)18-21-8-6-20(7-9-21)4-2-1-3-5-30(48)49/h6-17,19,32H,1-5,18H2,(H,47,50)(H,48,49)/t33-/m0/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-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid?
6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid has a molecular weight of 747.05 g/mol, XLogP of 9.37, 15 rotatable bonds, 2 hydrogen bond donors, and 4 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-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid is sourced from PubChem (CID 58920609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).