1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]piperidin-4-one

C30H26F2N2O3 — CID 166472367

IUPAC1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]piperidin-4-one
SMILESO=C1CCN(c2cc(F)c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C30H26F2N2O3/c31-26-18-28(34-15-13-23(35)14-16-34)27(32)17-25(26)24-11-12-29(36-19-21-7-3-1-4-8-21)33-30(24)37-20-22-9-5-2-6-10-22/h1-12,17-18H,13-16,19-20H2
InChIKeyYSHQJEDCJAIXHB-UHFFFAOYSA-N
MW500.55 g/mol
LogP6.35
Rot. Bonds8

About 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]piperidin-4-one

1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]piperidin-4-one (PubChem CID 166472367) has the molecular formula C30H26F2N2O3 and a molecular weight of 500.55 g/mol. Its IUPAC name is 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]piperidin-4-one.

Molecular Properties

Compound Name1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]piperidin-4-one
PubChem CID166472367
Molecular FormulaC30H26F2N2O3
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]piperidin-4-one
SMILESO=C1CCN(c2cc(F)c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C30H26F2N2O3/c31-26-18-28(34-15-13-23(35)14-16-34)27(32)17-25(26)24-11-12-29(36-19-21-7-3-1-4-8-21)33-30(24)37-20-22-9-5-2-6-10-22/h1-12,17-18H,13-16,19-20H2
InChIKeyYSHQJEDCJAIXHB-UHFFFAOYSA-N
XLogP6.35
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]piperidin-4-one?
The IUPAC name of 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]piperidin-4-one (CID 166472367) is 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]piperidin-4-one.
What is the SMILES notation for 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]piperidin-4-one?
The canonical SMILES for 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]piperidin-4-one is O=C1CCN(c2cc(F)c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1.
What is the InChIKey of 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]piperidin-4-one?
The InChIKey is YSHQJEDCJAIXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N2O3/c31-26-18-28(34-15-13-23(35)14-16-34)27(32)17-25(26)24-11-12-29(36-19-21-7-3-1-4-8-21)33-30(24)37-20-22-9-5-2-6-10-22/h1-12,17-18H,13-16,19-20H2.
What are the key properties of 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]piperidin-4-one?
1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]piperidin-4-one has a molecular weight of 500.55 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]piperidin-4-one is sourced from PubChem (CID 166472367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).