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

C23H26ClF2N5O2 — CID 121304319

IUPAC3-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(-c2c(F)cc(OCCCC3CCN(c4ncc(Cl)cn4)CC3)cc2F)no1
InChIInChI=1S/C23H26ClF2N5O2/c1-14(2)22-29-21(30-33-22)20-18(25)10-17(11-19(20)26)32-9-3-4-15-5-7-31(8-6-15)23-27-12-16(24)13-28-23/h10-15H,3-9H2,1-2H3
InChIKeyCNKVXYMRYQAKHS-UHFFFAOYSA-N
MW477.94 g/mol
LogP5.66
Rot. Bonds8

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

3-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 121304319) has the molecular formula C23H26ClF2N5O2 and a molecular weight of 477.94 g/mol. Its IUPAC name is 3-[4-[3-[1-(5-chloropyrimidin-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-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID121304319
Molecular FormulaC23H26ClF2N5O2
Molecular Weight477.94 g/mol
Exact Mass477.17
IUPAC Name3-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(-c2c(F)cc(OCCCC3CCN(c4ncc(Cl)cn4)CC3)cc2F)no1
InChIInChI=1S/C23H26ClF2N5O2/c1-14(2)22-29-21(30-33-22)20-18(25)10-17(11-19(20)26)32-9-3-4-15-5-7-31(8-6-15)23-27-12-16(24)13-28-23/h10-15H,3-9H2,1-2H3
InChIKeyCNKVXYMRYQAKHS-UHFFFAOYSA-N
XLogP5.66
TPSA77.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.94
LogP ≤ 55.66
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-chloropyrimidin-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-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole (CID 121304319) is 3-[4-[3-[1-(5-chloropyrimidin-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-chloropyrimidin-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-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole is CC(C)c1nc(-c2c(F)cc(OCCCC3CCN(c4ncc(Cl)cn4)CC3)cc2F)no1.
What is the InChIKey of 3-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is CNKVXYMRYQAKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N5O2/c1-14(2)22-29-21(30-33-22)20-18(25)10-17(11-19(20)26)32-9-3-4-15-5-7-31(8-6-15)23-27-12-16(24)13-28-23/h10-15H,3-9H2,1-2H3.
What are the key properties of 3-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 477.94 g/mol, XLogP of 5.66, 8 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-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 121304319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).