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

C26H16F3N5O — CID 162669171

IUPAC4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc([C@H](O)c3ccc(-c4ccc(C#N)cc4)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C26H16F3N5O/c27-26(28,29)22-13-19(18-5-1-16(14-30)2-6-18)7-10-21(22)24(35)23-11-12-32-25(34-23)33-20-8-3-17(15-31)4-9-20/h1-13,24,35H,(H,32,33,34)/t24-/m1/s1
InChIKeyYGDJSUJAJDJUHW-XMMPIXPASA-N
MW471.44 g/mol
LogP5.73
Rot. Bonds5

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

4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 162669171) has the molecular formula C26H16F3N5O and a molecular weight of 471.44 g/mol. Its IUPAC name is 4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile
PubChem CID162669171
Molecular FormulaC26H16F3N5O
Molecular Weight471.44 g/mol
Exact Mass471.13
IUPAC Name4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc([C@H](O)c3ccc(-c4ccc(C#N)cc4)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C26H16F3N5O/c27-26(28,29)22-13-19(18-5-1-16(14-30)2-6-18)7-10-21(22)24(35)23-11-12-32-25(34-23)33-20-8-3-17(15-31)4-9-20/h1-13,24,35H,(H,32,33,34)/t24-/m1/s1
InChIKeyYGDJSUJAJDJUHW-XMMPIXPASA-N
XLogP5.73
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile
CID 162669189
4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile
CID 162672005
4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile
CID 155561673
4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile
CID 155924358
4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
CID 56675188
4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile
CID 155566782
4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile
CID 155924359
4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile
CID 90681301
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-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 134816495
4-[(4-formylpyrimidin-2-yl)amino]benzonitrile
CID 175239360

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile (CID 162669171) is 4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccc(Nc2nccc([C@H](O)c3ccc(-c4ccc(C#N)cc4)cc3C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is YGDJSUJAJDJUHW-XMMPIXPASA-N. The full InChI is InChI=1S/C26H16F3N5O/c27-26(28,29)22-13-19(18-5-1-16(14-30)2-6-18)7-10-21(22)24(35)23-11-12-32-25(34-23)33-20-8-3-17(15-31)4-9-20/h1-13,24,35H,(H,32,33,34)/t24-/m1/s1.
What are the key properties of 4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile?
4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 471.44 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 162669171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).