4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-fluoro-6-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid

C26H20ClF4N3O5 — CID 25159261

IUPAC4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-fluoro-6-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid
SMILESCOc1cccc(F)c1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)O
InChIInChI=1S/C26H20ClF4N3O5/c1-34(24-19(28)5-3-6-20(24)38-2)25(37)16-10-15(18(27)11-21(16)39-8-4-7-23(35)36)17-13-33-22(26(29,30)31)9-14(17)12-32/h3,5-6,9-11,13H,4,7-8H2,1-2H3,(H,35,36)
InChIKeyCHKQGXBQUUTFRR-UHFFFAOYSA-N
MW565.91 g/mol
LogP5.96
Rot. Bonds9

About 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-fluoro-6-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid

4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-fluoro-6-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid (PubChem CID 25159261) has the molecular formula C26H20ClF4N3O5 and a molecular weight of 565.91 g/mol. Its IUPAC name is 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-fluoro-6-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-fluoro-6-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid
PubChem CID25159261
Molecular FormulaC26H20ClF4N3O5
Molecular Weight565.91 g/mol
Exact Mass565.10
IUPAC Name4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-fluoro-6-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid
SMILESCOc1cccc(F)c1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)O
InChIInChI=1S/C26H20ClF4N3O5/c1-34(24-19(28)5-3-6-20(24)38-2)25(37)16-10-15(18(27)11-21(16)39-8-4-7-23(35)36)17-13-33-22(26(29,30)31)9-14(17)12-32/h3,5-6,9-11,13H,4,7-8H2,1-2H3,(H,35,36)
InChIKeyCHKQGXBQUUTFRR-UHFFFAOYSA-N
XLogP5.96
TPSA112.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.91
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-fluoro-6-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid?
The IUPAC name of 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-fluoro-6-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid (CID 25159261) is 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-fluoro-6-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-fluoro-6-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-fluoro-6-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid is COc1cccc(F)c1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)O.
What is the InChIKey of 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-fluoro-6-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid?
The InChIKey is CHKQGXBQUUTFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4N3O5/c1-34(24-19(28)5-3-6-20(24)38-2)25(37)16-10-15(18(27)11-21(16)39-8-4-7-23(35)36)17-13-33-22(26(29,30)31)9-14(17)12-32/h3,5-6,9-11,13H,4,7-8H2,1-2H3,(H,35,36).
What are the key properties of 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-fluoro-6-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid?
4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-fluoro-6-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid has a molecular weight of 565.91 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-fluoro-6-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid is sourced from PubChem (CID 25159261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).