1-(4,4-difluoropiperidin-1-yl)-2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethanone

C18H26F2N4O3 — CID 171994247

IUPAC1-(4,4-difluoropiperidin-1-yl)-2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethanone
SMILESCOc1cc(OC)nc(N2CCC(CC(=O)N3CCC(F)(F)CC3)CC2)n1
InChIInChI=1S/C18H26F2N4O3/c1-26-14-12-15(27-2)22-17(21-14)24-7-3-13(4-8-24)11-16(25)23-9-5-18(19,20)6-10-23/h12-13H,3-11H2,1-2H3
InChIKeyOOZTXRMUICAFLE-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.36
Rot. Bonds5

About 1-(4,4-difluoropiperidin-1-yl)-2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethanone

1-(4,4-difluoropiperidin-1-yl)-2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethanone (PubChem CID 171994247) has the molecular formula C18H26F2N4O3 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-(4,4-difluoropiperidin-1-yl)-2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(4,4-difluoropiperidin-1-yl)-2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethanone
PubChem CID171994247
Molecular FormulaC18H26F2N4O3
Molecular Weight384.43 g/mol
Exact Mass384.20
IUPAC Name1-(4,4-difluoropiperidin-1-yl)-2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethanone
SMILESCOc1cc(OC)nc(N2CCC(CC(=O)N3CCC(F)(F)CC3)CC2)n1
InChIInChI=1S/C18H26F2N4O3/c1-26-14-12-15(27-2)22-17(21-14)24-7-3-13(4-8-24)11-16(25)23-9-5-18(19,20)6-10-23/h12-13H,3-11H2,1-2H3
InChIKeyOOZTXRMUICAFLE-UHFFFAOYSA-N
XLogP2.36
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethanone?
The IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethanone (CID 171994247) is 1-(4,4-difluoropiperidin-1-yl)-2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-(4,4-difluoropiperidin-1-yl)-2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-(4,4-difluoropiperidin-1-yl)-2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethanone is COc1cc(OC)nc(N2CCC(CC(=O)N3CCC(F)(F)CC3)CC2)n1.
What is the InChIKey of 1-(4,4-difluoropiperidin-1-yl)-2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethanone?
The InChIKey is OOZTXRMUICAFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O3/c1-26-14-12-15(27-2)22-17(21-14)24-7-3-13(4-8-24)11-16(25)23-9-5-18(19,20)6-10-23/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-(4,4-difluoropiperidin-1-yl)-2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethanone?
1-(4,4-difluoropiperidin-1-yl)-2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethanone has a molecular weight of 384.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoropiperidin-1-yl)-2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethanone is sourced from PubChem (CID 171994247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).