3-[2-[[2-[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]phenoxy]propanoic acid

C24H20ClF3N2O4 — CID 68604620

IUPAC3-[2-[[2-[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]phenoxy]propanoic acid
SMILESCc1cc(C(F)(F)F)ncc1-c1cc(C(=O)CNc2ccccc2OCCC(=O)O)ccc1Cl
InChIInChI=1S/C24H20ClF3N2O4/c1-14-10-22(24(26,27)28)30-12-17(14)16-11-15(6-7-18(16)25)20(31)13-29-19-4-2-3-5-21(19)34-9-8-23(32)33/h2-7,10-12,29H,8-9,13H2,1H3,(H,32,33)
InChIKeyZLFMZEMLFVXDHY-UHFFFAOYSA-N
MW492.88 g/mol
LogP5.88
Rot. Bonds9

About 3-[2-[[2-[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]phenoxy]propanoic acid

3-[2-[[2-[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]phenoxy]propanoic acid (PubChem CID 68604620) has the molecular formula C24H20ClF3N2O4 and a molecular weight of 492.88 g/mol. Its IUPAC name is 3-[2-[[2-[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]phenoxy]propanoic acid
PubChem CID68604620
Molecular FormulaC24H20ClF3N2O4
Molecular Weight492.88 g/mol
Exact Mass492.11
IUPAC Name3-[2-[[2-[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]phenoxy]propanoic acid
SMILESCc1cc(C(F)(F)F)ncc1-c1cc(C(=O)CNc2ccccc2OCCC(=O)O)ccc1Cl
InChIInChI=1S/C24H20ClF3N2O4/c1-14-10-22(24(26,27)28)30-12-17(14)16-11-15(6-7-18(16)25)20(31)13-29-19-4-2-3-5-21(19)34-9-8-23(32)33/h2-7,10-12,29H,8-9,13H2,1H3,(H,32,33)
InChIKeyZLFMZEMLFVXDHY-UHFFFAOYSA-N
XLogP5.88
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.88
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]phenoxy]propanoic acid?
The IUPAC name of 3-[2-[[2-[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]phenoxy]propanoic acid (CID 68604620) is 3-[2-[[2-[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-[[2-[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]phenoxy]propanoic acid?
The canonical SMILES for 3-[2-[[2-[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]phenoxy]propanoic acid is Cc1cc(C(F)(F)F)ncc1-c1cc(C(=O)CNc2ccccc2OCCC(=O)O)ccc1Cl.
What is the InChIKey of 3-[2-[[2-[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]phenoxy]propanoic acid?
The InChIKey is ZLFMZEMLFVXDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O4/c1-14-10-22(24(26,27)28)30-12-17(14)16-11-15(6-7-18(16)25)20(31)13-29-19-4-2-3-5-21(19)34-9-8-23(32)33/h2-7,10-12,29H,8-9,13H2,1H3,(H,32,33).
What are the key properties of 3-[2-[[2-[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]phenoxy]propanoic acid?
3-[2-[[2-[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]phenoxy]propanoic acid has a molecular weight of 492.88 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-oxoethyl]amino]phenoxy]propanoic acid is sourced from PubChem (CID 68604620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).