3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole

C25H31F2N5O2 — CID 121304331

IUPAC3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCCc1cnc(N2CCC(CCCOc3cc(F)c(-c4noc(C(C)C)n4)c(F)c3)CC2)nc1
InChIInChI=1S/C25H31F2N5O2/c1-4-17-14-28-25(29-15-17)32-9-7-18(8-10-32)6-5-11-33-19-12-20(26)22(21(27)13-19)23-30-24(16(2)3)34-31-23/h12-16,18H,4-11H2,1-3H3
InChIKeyXQSZLXRXPGLHLH-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.57
Rot. Bonds9

About 3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole

3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 121304331) has the molecular formula C25H31F2N5O2 and a molecular weight of 471.55 g/mol. Its IUPAC name is 3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID121304331
Molecular FormulaC25H31F2N5O2
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCCc1cnc(N2CCC(CCCOc3cc(F)c(-c4noc(C(C)C)n4)c(F)c3)CC2)nc1
InChIInChI=1S/C25H31F2N5O2/c1-4-17-14-28-25(29-15-17)32-9-7-18(8-10-32)6-5-11-33-19-12-20(26)22(21(27)13-19)23-30-24(16(2)3)34-31-23/h12-16,18H,4-11H2,1-3H3
InChIKeyXQSZLXRXPGLHLH-UHFFFAOYSA-N
XLogP5.57
TPSA77.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole (CID 121304331) is 3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole is CCc1cnc(N2CCC(CCCOc3cc(F)c(-c4noc(C(C)C)n4)c(F)c3)CC2)nc1.
What is the InChIKey of 3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is XQSZLXRXPGLHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O2/c1-4-17-14-28-25(29-15-17)32-9-7-18(8-10-32)6-5-11-33-19-12-20(26)22(21(27)13-19)23-30-24(16(2)3)34-31-23/h12-16,18H,4-11H2,1-3H3.
What are the key properties of 3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 471.55 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 121304331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).