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

C25H25F2N3O2 — CID 58378335

IUPAC4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzaldehyde
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(C=O)cc4)cc3F)CC2)nc1
InChIInChI=1S/C25H25F2N3O2/c1-2-17-13-28-25(29-14-17)30-9-7-19(8-10-30)16-32-24-22(26)11-21(12-23(24)27)20-5-3-18(15-31)4-6-20/h3-6,11-15,19H,2,7-10,16H2,1H3
InChIKeyHDWFWGHVEOKQIN-UHFFFAOYSA-N
MW437.49 g/mol
LogP5.09
Rot. Bonds7

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

4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzaldehyde (PubChem CID 58378335) has the molecular formula C25H25F2N3O2 and a molecular weight of 437.49 g/mol. Its IUPAC name is 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzaldehyde.

Molecular Properties

Compound Name4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzaldehyde
PubChem CID58378335
Molecular FormulaC25H25F2N3O2
Molecular Weight437.49 g/mol
Exact Mass437.19
IUPAC Name4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzaldehyde
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(C=O)cc4)cc3F)CC2)nc1
InChIInChI=1S/C25H25F2N3O2/c1-2-17-13-28-25(29-14-17)30-9-7-19(8-10-30)16-32-24-22(26)11-21(12-23(24)27)20-5-3-18(15-31)4-6-20/h3-6,11-15,19H,2,7-10,16H2,1H3
InChIKeyHDWFWGHVEOKQIN-UHFFFAOYSA-N
XLogP5.09
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzaldehyde?
The IUPAC name of 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzaldehyde (CID 58378335) is 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzaldehyde.
What is the SMILES notation for 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzaldehyde?
The canonical SMILES for 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzaldehyde is CCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(C=O)cc4)cc3F)CC2)nc1.
What is the InChIKey of 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzaldehyde?
The InChIKey is HDWFWGHVEOKQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O2/c1-2-17-13-28-25(29-14-17)30-9-7-19(8-10-30)16-32-24-22(26)11-21(12-23(24)27)20-5-3-18(15-31)4-6-20/h3-6,11-15,19H,2,7-10,16H2,1H3.
What are the key properties of 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzaldehyde?
4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzaldehyde has a molecular weight of 437.49 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzaldehyde is sourced from PubChem (CID 58378335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).