4-[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]butanoic acid

C33H24ClF9N2O5 — CID 58920791

IUPAC4-[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]butanoic acid
SMILESO=C(O)CCCOc1ccc(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/C33H24ClF9N2O5/c34-21-6-10-27(44-17-21)31(16-18-3-7-23(8-4-18)49-11-1-2-28(46)47,20-13-22(35)15-24(14-20)50-33(42,43)30(37)38)45-29(48)19-5-9-26(36)25(12-19)32(39,40)41/h3-10,12-15,17,30H,1-2,11,16H2,(H,45,48)(H,46,47)/t31-/m0/s1
InChIKeyVLZMSPGOTFEORA-HKBQPEDESA-N
MW735.00 g/mol
LogP8.43
Rot. Bonds14

About 4-[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]butanoic acid

4-[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]butanoic acid (PubChem CID 58920791) has the molecular formula C33H24ClF9N2O5 and a molecular weight of 735.00 g/mol. Its IUPAC name is 4-[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]butanoic acid.

Molecular Properties

Compound Name4-[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]butanoic acid
PubChem CID58920791
Molecular FormulaC33H24ClF9N2O5
Molecular Weight735.00 g/mol
Exact Mass734.12
IUPAC Name4-[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]butanoic acid
SMILESO=C(O)CCCOc1ccc(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/C33H24ClF9N2O5/c34-21-6-10-27(44-17-21)31(16-18-3-7-23(8-4-18)49-11-1-2-28(46)47,20-13-22(35)15-24(14-20)50-33(42,43)30(37)38)45-29(48)19-5-9-26(36)25(12-19)32(39,40)41/h3-10,12-15,17,30H,1-2,11,16H2,(H,45,48)(H,46,47)/t31-/m0/s1
InChIKeyVLZMSPGOTFEORA-HKBQPEDESA-N
XLogP8.43
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.00
LogP ≤ 58.43
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[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]butanoic acid?
The IUPAC name of 4-[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]butanoic acid (CID 58920791) is 4-[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]butanoic acid.
What is the SMILES notation for 4-[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]butanoic acid?
The canonical SMILES for 4-[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]butanoic acid is O=C(O)CCCOc1ccc(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 4-[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]butanoic acid?
The InChIKey is VLZMSPGOTFEORA-HKBQPEDESA-N. The full InChI is InChI=1S/C33H24ClF9N2O5/c34-21-6-10-27(44-17-21)31(16-18-3-7-23(8-4-18)49-11-1-2-28(46)47,20-13-22(35)15-24(14-20)50-33(42,43)30(37)38)45-29(48)19-5-9-26(36)25(12-19)32(39,40)41/h3-10,12-15,17,30H,1-2,11,16H2,(H,45,48)(H,46,47)/t31-/m0/s1.
What are the key properties of 4-[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]butanoic acid?
4-[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]butanoic acid has a molecular weight of 735.00 g/mol, XLogP of 8.43, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]butanoic acid is sourced from PubChem (CID 58920791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).