4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl-[2-(1,3-oxazol-5-yl)phenyl]carbamoyl]phenoxy]butanoic acid

C28H20ClF3N4O5 — CID 25159260

IUPAC4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl-[2-(1,3-oxazol-5-yl)phenyl]carbamoyl]phenoxy]butanoic acid
SMILESCN(C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)O)c1ccccc1-c1cnco1
InChIInChI=1S/C28H20ClF3N4O5/c1-36(22-6-3-2-5-17(22)24-14-34-15-41-24)27(39)19-10-18(21(29)11-23(19)40-8-4-7-26(37)38)20-13-35-25(28(30,31)32)9-16(20)12-33/h2-3,5-6,9-11,13-15H,4,7-8H2,1H3,(H,37,38)
InChIKeyWAFOAVAQCXUVGG-UHFFFAOYSA-N
MW584.94 g/mol
LogP6.47
Rot. Bonds9

About 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl-[2-(1,3-oxazol-5-yl)phenyl]carbamoyl]phenoxy]butanoic acid

4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl-[2-(1,3-oxazol-5-yl)phenyl]carbamoyl]phenoxy]butanoic acid (PubChem CID 25159260) has the molecular formula C28H20ClF3N4O5 and a molecular weight of 584.94 g/mol. Its IUPAC name is 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl-[2-(1,3-oxazol-5-yl)phenyl]carbamoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl-[2-(1,3-oxazol-5-yl)phenyl]carbamoyl]phenoxy]butanoic acid
PubChem CID25159260
Molecular FormulaC28H20ClF3N4O5
Molecular Weight584.94 g/mol
Exact Mass584.11
IUPAC Name4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl-[2-(1,3-oxazol-5-yl)phenyl]carbamoyl]phenoxy]butanoic acid
SMILESCN(C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)O)c1ccccc1-c1cnco1
InChIInChI=1S/C28H20ClF3N4O5/c1-36(22-6-3-2-5-17(22)24-14-34-15-41-24)27(39)19-10-18(21(29)11-23(19)40-8-4-7-26(37)38)20-13-35-25(28(30,31)32)9-16(20)12-33/h2-3,5-6,9-11,13-15H,4,7-8H2,1H3,(H,37,38)
InChIKeyWAFOAVAQCXUVGG-UHFFFAOYSA-N
XLogP6.47
TPSA129.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.94
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[methyl-[2-(1,3-oxazol-5-yl)phenyl]carbamoyl]phenoxy]butanoic acid?
The IUPAC name of 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl-[2-(1,3-oxazol-5-yl)phenyl]carbamoyl]phenoxy]butanoic acid (CID 25159260) is 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl-[2-(1,3-oxazol-5-yl)phenyl]carbamoyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl-[2-(1,3-oxazol-5-yl)phenyl]carbamoyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl-[2-(1,3-oxazol-5-yl)phenyl]carbamoyl]phenoxy]butanoic acid is CN(C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)O)c1ccccc1-c1cnco1.
What is the InChIKey of 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl-[2-(1,3-oxazol-5-yl)phenyl]carbamoyl]phenoxy]butanoic acid?
The InChIKey is WAFOAVAQCXUVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N4O5/c1-36(22-6-3-2-5-17(22)24-14-34-15-41-24)27(39)19-10-18(21(29)11-23(19)40-8-4-7-26(37)38)20-13-35-25(28(30,31)32)9-16(20)12-33/h2-3,5-6,9-11,13-15H,4,7-8H2,1H3,(H,37,38).
What are the key properties of 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl-[2-(1,3-oxazol-5-yl)phenyl]carbamoyl]phenoxy]butanoic acid?
4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl-[2-(1,3-oxazol-5-yl)phenyl]carbamoyl]phenoxy]butanoic acid has a molecular weight of 584.94 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl-[2-(1,3-oxazol-5-yl)phenyl]carbamoyl]phenoxy]butanoic acid is sourced from PubChem (CID 25159260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).