2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetic acid

C22H15F3N2O4 — CID 67338921

IUPAC2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetic acid
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccc(OCC(=O)O)c2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H15F3N2O4/c23-22(24,25)18-10-19(15-7-4-8-16(9-15)31-13-20(28)29)27(21(30)17(18)11-26)12-14-5-2-1-3-6-14/h1-10H,12-13H2,(H,28,29)
InChIKeyDRPVEVDLDYYGHZ-UHFFFAOYSA-N
MW428.37 g/mol
LogP3.92
Rot. Bonds6

About 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetic acid

2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetic acid (PubChem CID 67338921) has the molecular formula C22H15F3N2O4 and a molecular weight of 428.37 g/mol. Its IUPAC name is 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetic acid
PubChem CID67338921
Molecular FormulaC22H15F3N2O4
Molecular Weight428.37 g/mol
Exact Mass428.10
IUPAC Name2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetic acid
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccc(OCC(=O)O)c2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H15F3N2O4/c23-22(24,25)18-10-19(15-7-4-8-16(9-15)31-13-20(28)29)27(21(30)17(18)11-26)12-14-5-2-1-3-6-14/h1-10H,12-13H2,(H,28,29)
InChIKeyDRPVEVDLDYYGHZ-UHFFFAOYSA-N
XLogP3.92
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetic acid (CID 67338921) is 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetic acid is N#Cc1c(C(F)(F)F)cc(-c2cccc(OCC(=O)O)c2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetic acid?
The InChIKey is DRPVEVDLDYYGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O4/c23-22(24,25)18-10-19(15-7-4-8-16(9-15)31-13-20(28)29)27(21(30)17(18)11-26)12-14-5-2-1-3-6-14/h1-10H,12-13H2,(H,28,29).
What are the key properties of 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetic acid?
2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetic acid has a molecular weight of 428.37 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetic acid is sourced from PubChem (CID 67338921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).