4-[2-oxo-2-[2-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]ethyl]benzonitrile

C22H15F3N2O3 — CID 167573454

IUPAC4-[2-oxo-2-[2-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)c2cccn(-c3ccccc3OCC(F)(F)F)c2=O)cc1
InChIInChI=1S/C22H15F3N2O3/c23-22(24,25)14-30-20-6-2-1-5-18(20)27-11-3-4-17(21(27)29)19(28)12-15-7-9-16(13-26)10-8-15/h1-11H,12,14H2
InChIKeyGFGGQEQXZJIHFF-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.08
Rot. Bonds6

About 4-[2-oxo-2-[2-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]ethyl]benzonitrile

4-[2-oxo-2-[2-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]ethyl]benzonitrile (PubChem CID 167573454) has the molecular formula C22H15F3N2O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is 4-[2-oxo-2-[2-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-oxo-2-[2-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]ethyl]benzonitrile
PubChem CID167573454
Molecular FormulaC22H15F3N2O3
Molecular Weight412.37 g/mol
Exact Mass412.10
IUPAC Name4-[2-oxo-2-[2-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)c2cccn(-c3ccccc3OCC(F)(F)F)c2=O)cc1
InChIInChI=1S/C22H15F3N2O3/c23-22(24,25)14-30-20-6-2-1-5-18(20)27-11-3-4-17(21(27)29)19(28)12-15-7-9-16(13-26)10-8-15/h1-11H,12,14H2
InChIKeyGFGGQEQXZJIHFF-UHFFFAOYSA-N
XLogP4.08
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[2-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]ethyl]benzonitrile?
The IUPAC name of 4-[2-oxo-2-[2-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]ethyl]benzonitrile (CID 167573454) is 4-[2-oxo-2-[2-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-oxo-2-[2-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-oxo-2-[2-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]ethyl]benzonitrile is N#Cc1ccc(CC(=O)c2cccn(-c3ccccc3OCC(F)(F)F)c2=O)cc1.
What is the InChIKey of 4-[2-oxo-2-[2-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]ethyl]benzonitrile?
The InChIKey is GFGGQEQXZJIHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3/c23-22(24,25)14-30-20-6-2-1-5-18(20)27-11-3-4-17(21(27)29)19(28)12-15-7-9-16(13-26)10-8-15/h1-11H,12,14H2.
What are the key properties of 4-[2-oxo-2-[2-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]ethyl]benzonitrile?
4-[2-oxo-2-[2-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]ethyl]benzonitrile has a molecular weight of 412.37 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[2-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]ethyl]benzonitrile is sourced from PubChem (CID 167573454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).