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]phenoxy]hexanoic acid

C35H28ClF9N2O5 — CID 58920528

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]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccc(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/C35H28ClF9N2O5/c36-23-8-12-29(46-19-23)33(22-15-24(37)17-26(16-22)52-35(44,45)32(39)40,47-31(50)21-7-11-28(38)27(14-21)34(41,42)43)18-20-5-9-25(10-6-20)51-13-3-1-2-4-30(48)49/h5-12,14-17,19,32H,1-4,13,18H2,(H,47,50)(H,48,49)/t33-/m0/s1
InChIKeySDFHMCGISMLCGZ-XIFFEERXSA-N
MW763.05 g/mol
LogP9.21
Rot. Bonds16

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]phenoxy]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]phenoxy]hexanoic acid (PubChem CID 58920528) has the molecular formula C35H28ClF9N2O5 and a molecular weight of 763.05 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]phenoxy]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]phenoxy]hexanoic acid
PubChem CID58920528
Molecular FormulaC35H28ClF9N2O5
Molecular Weight763.05 g/mol
Exact Mass762.15
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]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccc(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/C35H28ClF9N2O5/c36-23-8-12-29(46-19-23)33(22-15-24(37)17-26(16-22)52-35(44,45)32(39)40,47-31(50)21-7-11-28(38)27(14-21)34(41,42)43)18-20-5-9-25(10-6-20)51-13-3-1-2-4-30(48)49/h5-12,14-17,19,32H,1-4,13,18H2,(H,47,50)(H,48,49)/t33-/m0/s1
InChIKeySDFHMCGISMLCGZ-XIFFEERXSA-N
XLogP9.21
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.05
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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]phenoxy]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]phenoxy]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]phenoxy]hexanoic acid (CID 58920528) 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]phenoxy]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]phenoxy]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]phenoxy]hexanoic acid is O=C(O)CCCCCOc1ccc(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]phenoxy]hexanoic acid?
The InChIKey is SDFHMCGISMLCGZ-XIFFEERXSA-N. The full InChI is InChI=1S/C35H28ClF9N2O5/c36-23-8-12-29(46-19-23)33(22-15-24(37)17-26(16-22)52-35(44,45)32(39)40,47-31(50)21-7-11-28(38)27(14-21)34(41,42)43)18-20-5-9-25(10-6-20)51-13-3-1-2-4-30(48)49/h5-12,14-17,19,32H,1-4,13,18H2,(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]phenoxy]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]phenoxy]hexanoic acid has a molecular weight of 763.05 g/mol, XLogP of 9.21, 16 rotatable bonds, 2 hydrogen bond donors, and 5 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]phenoxy]hexanoic acid is sourced from PubChem (CID 58920528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).