2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile

C25H21F3N8O — CID 59588246

IUPAC2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)ccc1N1CCC(O)CC1
InChIInChI=1S/C25H21F3N8O/c26-25(27,28)23-31-15-36(34-23)19-4-2-18(3-5-19)32-24-30-10-7-21(33-24)16-1-6-22(17(13-16)14-29)35-11-8-20(37)9-12-35/h1-7,10,13,15,20,37H,8-9,11-12H2,(H,30,32,33)
InChIKeyMWRGLWORVROMEB-UHFFFAOYSA-N
MW506.49 g/mol
LogP4.32
Rot. Bonds5

About 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile

2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 59588246) has the molecular formula C25H21F3N8O and a molecular weight of 506.49 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile
PubChem CID59588246
Molecular FormulaC25H21F3N8O
Molecular Weight506.49 g/mol
Exact Mass506.18
IUPAC Name2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)ccc1N1CCC(O)CC1
InChIInChI=1S/C25H21F3N8O/c26-25(27,28)23-31-15-36(34-23)19-4-2-18(3-5-19)32-24-30-10-7-21(33-24)16-1-6-22(17(13-16)14-29)35-11-8-20(37)9-12-35/h1-7,10,13,15,20,37H,8-9,11-12H2,(H,30,32,33)
InChIKeyMWRGLWORVROMEB-UHFFFAOYSA-N
XLogP4.32
TPSA115.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile (CID 59588246) is 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)ccc1N1CCC(O)CC1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is MWRGLWORVROMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N8O/c26-25(27,28)23-31-15-36(34-23)19-4-2-18(3-5-19)32-24-30-10-7-21(33-24)16-1-6-22(17(13-16)14-29)35-11-8-20(37)9-12-35/h1-7,10,13,15,20,37H,8-9,11-12H2,(H,30,32,33).
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile?
2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 506.49 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 59588246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).