4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile

C25H14F3N5O — CID 155561673

IUPAC4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Oc3ccc(-c4ccc(C#N)cc4)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C25H14F3N5O/c26-25(27,28)21-13-19(18-5-1-16(14-29)2-6-18)7-10-22(21)34-23-11-12-31-24(33-23)32-20-8-3-17(15-30)4-9-20/h1-13H,(H,31,32,33)
InChIKeyHQZOALKTUIKMMJ-UHFFFAOYSA-N
MW457.42 g/mol
LogP6.44
Rot. Bonds5

About 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile

4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155561673) 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-3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile
PubChem CID155561673
Molecular FormulaC25H14F3N5O
Molecular Weight457.42 g/mol
Exact Mass457.12
IUPAC Name4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Oc3ccc(-c4ccc(C#N)cc4)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C25H14F3N5O/c26-25(27,28)21-13-19(18-5-1-16(14-29)2-6-18)7-10-22(21)34-23-11-12-31-24(33-23)32-20-8-3-17(15-30)4-9-20/h1-13H,(H,31,32,33)
InChIKeyHQZOALKTUIKMMJ-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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Related Compounds

4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile
CID 155566782
4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile
CID 162669171
4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 155526389
4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile
CID 25115206
4-[(4-quinolin-7-yloxypyrimidin-2-yl)amino]benzonitrile
CID 46831749
4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile
CID 162672005
6-[4-cyano-2-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile
CID 115467723
4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 71740451
4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile
CID 162669189
4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile
CID 155552933
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790
4-(4-cyanophenoxy)-3-(trifluoromethyl)benzonitrile
CID 115467720

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile (CID 155561673) is 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccc(Nc2nccc(Oc3ccc(-c4ccc(C#N)cc4)cc3C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is HQZOALKTUIKMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F3N5O/c26-25(27,28)21-13-19(18-5-1-16(14-29)2-6-18)7-10-22(21)34-23-11-12-31-24(33-23)32-20-8-3-17(15-30)4-9-20/h1-13H,(H,31,32,33).
What are the key properties of 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile?
4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(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-3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155561673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).