4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one

C18H17F2NO4 — CID 90628955

IUPAC4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc(=O)o1
InChIInChI=1S/C18H17F2NO4/c1-11-8-14(10-17(22)24-11)25-13-4-6-21(7-5-13)18(23)12-2-3-15(19)16(20)9-12/h2-3,8-10,13H,4-7H2,1H3
InChIKeyAJJVUNIEDHFFKG-UHFFFAOYSA-N
MW349.33 g/mol
LogP2.91
Rot. Bonds3

About 4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one

4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one (PubChem CID 90628955) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is 4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one
PubChem CID90628955
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Name4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc(=O)o1
InChIInChI=1S/C18H17F2NO4/c1-11-8-14(10-17(22)24-11)25-13-4-6-21(7-5-13)18(23)12-2-3-15(19)16(20)9-12/h2-3,8-10,13H,4-7H2,1H3
InChIKeyAJJVUNIEDHFFKG-UHFFFAOYSA-N
XLogP2.91
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one (CID 90628955) is 4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one is Cc1cc(OC2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc(=O)o1.
What is the InChIKey of 4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one?
The InChIKey is AJJVUNIEDHFFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO4/c1-11-8-14(10-17(22)24-11)25-13-4-6-21(7-5-13)18(23)12-2-3-15(19)16(20)9-12/h2-3,8-10,13H,4-7H2,1H3.
What are the key properties of 4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one?
4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one has a molecular weight of 349.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 90628955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).