5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile

C28H30F2N6O2 — CID 118979866

IUPAC5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(C4CCN(CC(F)F)CC4)cc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C28H30F2N6O2/c29-26(30)17-36-11-7-20(8-12-36)19-1-4-23(5-2-19)34-28-33-18-32-27(35-28)21-3-6-25(22(15-21)16-31)38-24-9-13-37-14-10-24/h1-6,15,18,20,24,26H,7-14,17H2,(H,32,33,34,35)
InChIKeyVZSXBDWSTNVNJE-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.16
Rot. Bonds8

About 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile

5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118979866) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118979866
Molecular FormulaC28H30F2N6O2
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC Name5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(C4CCN(CC(F)F)CC4)cc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C28H30F2N6O2/c29-26(30)17-36-11-7-20(8-12-36)19-1-4-23(5-2-19)34-28-33-18-32-27(35-28)21-3-6-25(22(15-21)16-31)38-24-9-13-37-14-10-24/h1-6,15,18,20,24,26H,7-14,17H2,(H,32,33,34,35)
InChIKeyVZSXBDWSTNVNJE-UHFFFAOYSA-N
XLogP5.16
TPSA96.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118979866) is 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(C4CCN(CC(F)F)CC4)cc3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is VZSXBDWSTNVNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c29-26(30)17-36-11-7-20(8-12-36)19-1-4-23(5-2-19)34-28-33-18-32-27(35-28)21-3-6-25(22(15-21)16-31)38-24-9-13-37-14-10-24/h1-6,15,18,20,24,26H,7-14,17H2,(H,32,33,34,35).
What are the key properties of 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 520.58 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118979866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).