3-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzonitrile

C25H24F2N4O — CID 44610420

IUPAC3-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzonitrile
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4cccc(C#N)c4)cc3F)CC2)nc1
InChIInChI=1S/C25H24F2N4O/c1-2-17-14-29-25(30-15-17)31-8-6-18(7-9-31)16-32-24-22(26)11-21(12-23(24)27)20-5-3-4-19(10-20)13-28/h3-5,10-12,14-15,18H,2,6-9,16H2,1H3
InChIKeyTYSCNHBYBZKFHT-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.15
Rot. Bonds6

About 3-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzonitrile

3-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzonitrile (PubChem CID 44610420) has the molecular formula C25H24F2N4O and a molecular weight of 434.49 g/mol. Its IUPAC name is 3-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzonitrile
PubChem CID44610420
Molecular FormulaC25H24F2N4O
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Name3-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzonitrile
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4cccc(C#N)c4)cc3F)CC2)nc1
InChIInChI=1S/C25H24F2N4O/c1-2-17-14-29-25(30-15-17)31-8-6-18(7-9-31)16-32-24-22(26)11-21(12-23(24)27)20-5-3-4-19(10-20)13-28/h3-5,10-12,14-15,18H,2,6-9,16H2,1H3
InChIKeyTYSCNHBYBZKFHT-UHFFFAOYSA-N
XLogP5.15
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzonitrile?
The IUPAC name of 3-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzonitrile (CID 44610420) is 3-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzonitrile.
What is the SMILES notation for 3-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzonitrile?
The canonical SMILES for 3-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzonitrile is CCc1cnc(N2CCC(COc3c(F)cc(-c4cccc(C#N)c4)cc3F)CC2)nc1.
What is the InChIKey of 3-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzonitrile?
The InChIKey is TYSCNHBYBZKFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O/c1-2-17-14-29-25(30-15-17)31-8-6-18(7-9-31)16-32-24-22(26)11-21(12-23(24)27)20-5-3-4-19(10-20)13-28/h3-5,10-12,14-15,18H,2,6-9,16H2,1H3.
What are the key properties of 3-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzonitrile?
3-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzonitrile has a molecular weight of 434.49 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzonitrile is sourced from PubChem (CID 44610420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).