4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile

C25H14F3N5O — CID 155566782

IUPAC4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Oc3ccc(-c4ccc(C#N)cc4)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C25H14F3N5O/c26-25(27,28)22-13-20(9-10-21(22)18-5-1-16(14-29)2-6-18)34-23-11-12-31-24(33-23)32-19-7-3-17(15-30)4-8-19/h1-13H,(H,31,32,33)
InChIKeyWZKANNTWFHQQBH-UHFFFAOYSA-N
MW457.42 g/mol
LogP6.44
Rot. Bonds5

About 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile

4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155566782) has the molecular formula C25H14F3N5O and a molecular weight of 457.42 g/mol. Its IUPAC name is 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID155566782
Molecular FormulaC25H14F3N5O
Molecular Weight457.42 g/mol
Exact Mass457.12
IUPAC Name4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Oc3ccc(-c4ccc(C#N)cc4)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C25H14F3N5O/c26-25(27,28)22-13-20(9-10-21(22)18-5-1-16(14-29)2-6-18)34-23-11-12-31-24(33-23)32-19-7-3-17(15-30)4-8-19/h1-13H,(H,31,32,33)
InChIKeyWZKANNTWFHQQBH-UHFFFAOYSA-N
XLogP6.44
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.42
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile (CID 155566782) is 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccc(Nc2nccc(Oc3ccc(-c4ccc(C#N)cc4)c(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is WZKANNTWFHQQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F3N5O/c26-25(27,28)22-13-20(9-10-21(22)18-5-1-16(14-29)2-6-18)34-23-11-12-31-24(33-23)32-19-7-3-17(15-30)4-8-19/h1-13H,(H,31,32,33).
What are the key properties of 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile?
4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 457.42 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155566782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).