5-[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]pentanoic acid

C34H26ClF9N2O5 — CID 58919963

IUPAC5-[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]pentanoic acid
SMILESO=C(O)CCCCOc1ccc(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/C34H26ClF9N2O5/c35-22-7-11-28(45-18-22)32(21-14-23(36)16-25(15-21)51-34(43,44)31(38)39,46-30(49)20-6-10-27(37)26(13-20)33(40,41)42)17-19-4-8-24(9-5-19)50-12-2-1-3-29(47)48/h4-11,13-16,18,31H,1-3,12,17H2,(H,46,49)(H,47,48)/t32-/m0/s1
InChIKeyDGPWWEIGKJOOKN-YTTGMZPUSA-N
MW749.03 g/mol
LogP8.82
Rot. Bonds15

About 5-[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]pentanoic acid

5-[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]pentanoic acid (PubChem CID 58919963) has the molecular formula C34H26ClF9N2O5 and a molecular weight of 749.03 g/mol. Its IUPAC name is 5-[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]pentanoic acid.

Molecular Properties

Compound Name5-[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]pentanoic acid
PubChem CID58919963
Molecular FormulaC34H26ClF9N2O5
Molecular Weight749.03 g/mol
Exact Mass748.14
IUPAC Name5-[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]pentanoic acid
SMILESO=C(O)CCCCOc1ccc(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/C34H26ClF9N2O5/c35-22-7-11-28(45-18-22)32(21-14-23(36)16-25(15-21)51-34(43,44)31(38)39,46-30(49)20-6-10-27(37)26(13-20)33(40,41)42)17-19-4-8-24(9-5-19)50-12-2-1-3-29(47)48/h4-11,13-16,18,31H,1-3,12,17H2,(H,46,49)(H,47,48)/t32-/m0/s1
InChIKeyDGPWWEIGKJOOKN-YTTGMZPUSA-N
XLogP8.82
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.03
LogP ≤ 58.82
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 5-[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]pentanoic acid?
The IUPAC name of 5-[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]pentanoic acid (CID 58919963) is 5-[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]pentanoic acid.
What is the SMILES notation for 5-[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]pentanoic acid?
The canonical SMILES for 5-[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]pentanoic acid is O=C(O)CCCCOc1ccc(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 5-[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]pentanoic acid?
The InChIKey is DGPWWEIGKJOOKN-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H26ClF9N2O5/c35-22-7-11-28(45-18-22)32(21-14-23(36)16-25(15-21)51-34(43,44)31(38)39,46-30(49)20-6-10-27(37)26(13-20)33(40,41)42)17-19-4-8-24(9-5-19)50-12-2-1-3-29(47)48/h4-11,13-16,18,31H,1-3,12,17H2,(H,46,49)(H,47,48)/t32-/m0/s1.
What are the key properties of 5-[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]pentanoic acid?
5-[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]pentanoic acid has a molecular weight of 749.03 g/mol, XLogP of 8.82, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]pentanoic acid is sourced from PubChem (CID 58919963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).