1-[[1-[2,6-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-2-one

C25H32F2N4O2 — CID 169094642

IUPAC1-[[1-[2,6-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-2-one
SMILESO=C1CCCCN1CC1CCN(c2c(F)cc(-c3cnn(C4CCCCO4)c3)cc2F)CC1
InChIInChI=1S/C25H32F2N4O2/c26-21-13-19(20-15-28-31(17-20)24-6-2-4-12-33-24)14-22(27)25(21)29-10-7-18(8-11-29)16-30-9-3-1-5-23(30)32/h13-15,17-18,24H,1-12,16H2
InChIKeyAFRTXGMXXMGQCL-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.76
Rot. Bonds5

About 1-[[1-[2,6-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-2-one

1-[[1-[2,6-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-2-one (PubChem CID 169094642) has the molecular formula C25H32F2N4O2 and a molecular weight of 458.55 g/mol. Its IUPAC name is 1-[[1-[2,6-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[1-[2,6-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-2-one
PubChem CID169094642
Molecular FormulaC25H32F2N4O2
Molecular Weight458.55 g/mol
Exact Mass458.25
IUPAC Name1-[[1-[2,6-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-2-one
SMILESO=C1CCCCN1CC1CCN(c2c(F)cc(-c3cnn(C4CCCCO4)c3)cc2F)CC1
InChIInChI=1S/C25H32F2N4O2/c26-21-13-19(20-15-28-31(17-20)24-6-2-4-12-33-24)14-22(27)25(21)29-10-7-18(8-11-29)16-30-9-3-1-5-23(30)32/h13-15,17-18,24H,1-12,16H2
InChIKeyAFRTXGMXXMGQCL-UHFFFAOYSA-N
XLogP4.76
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2,6-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-2-one?
The IUPAC name of 1-[[1-[2,6-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-2-one (CID 169094642) is 1-[[1-[2,6-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[[1-[2,6-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-2-one?
The canonical SMILES for 1-[[1-[2,6-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-2-one is O=C1CCCCN1CC1CCN(c2c(F)cc(-c3cnn(C4CCCCO4)c3)cc2F)CC1.
What is the InChIKey of 1-[[1-[2,6-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-2-one?
The InChIKey is AFRTXGMXXMGQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4O2/c26-21-13-19(20-15-28-31(17-20)24-6-2-4-12-33-24)14-22(27)25(21)29-10-7-18(8-11-29)16-30-9-3-1-5-23(30)32/h13-15,17-18,24H,1-12,16H2.
What are the key properties of 1-[[1-[2,6-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-2-one?
1-[[1-[2,6-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-2-one has a molecular weight of 458.55 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2,6-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]piperidin-2-one is sourced from PubChem (CID 169094642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).