5-[4,4-difluoro-1-(1H-pyrazol-4-ylmethyl)piperidin-3-yl]-4-methyl-3H-2-benzofuran-1-one

C18H19F2N3O2 — CID 137350906

IUPAC5-[4,4-difluoro-1-(1H-pyrazol-4-ylmethyl)piperidin-3-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C2CN(Cc3cn[nH]c3)CCC2(F)F)ccc2c1COC2=O
InChIInChI=1S/C18H19F2N3O2/c1-11-13(2-3-14-15(11)10-25-17(14)24)16-9-23(5-4-18(16,19)20)8-12-6-21-22-7-12/h2-3,6-7,16H,4-5,8-10H2,1H3,(H,21,22)
InChIKeyNBQYWCCOGSMWPZ-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.01
Rot. Bonds3

About 5-[4,4-difluoro-1-(1H-pyrazol-4-ylmethyl)piperidin-3-yl]-4-methyl-3H-2-benzofuran-1-one

5-[4,4-difluoro-1-(1H-pyrazol-4-ylmethyl)piperidin-3-yl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 137350906) has the molecular formula C18H19F2N3O2 and a molecular weight of 347.37 g/mol. Its IUPAC name is 5-[4,4-difluoro-1-(1H-pyrazol-4-ylmethyl)piperidin-3-yl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[4,4-difluoro-1-(1H-pyrazol-4-ylmethyl)piperidin-3-yl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID137350906
Molecular FormulaC18H19F2N3O2
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name5-[4,4-difluoro-1-(1H-pyrazol-4-ylmethyl)piperidin-3-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C2CN(Cc3cn[nH]c3)CCC2(F)F)ccc2c1COC2=O
InChIInChI=1S/C18H19F2N3O2/c1-11-13(2-3-14-15(11)10-25-17(14)24)16-9-23(5-4-18(16,19)20)8-12-6-21-22-7-12/h2-3,6-7,16H,4-5,8-10H2,1H3,(H,21,22)
InChIKeyNBQYWCCOGSMWPZ-UHFFFAOYSA-N
XLogP3.01
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4,4-difluoro-1-(1H-pyrazol-4-ylmethyl)piperidin-3-yl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[4,4-difluoro-1-(1H-pyrazol-4-ylmethyl)piperidin-3-yl]-4-methyl-3H-2-benzofuran-1-one (CID 137350906) is 5-[4,4-difluoro-1-(1H-pyrazol-4-ylmethyl)piperidin-3-yl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[4,4-difluoro-1-(1H-pyrazol-4-ylmethyl)piperidin-3-yl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[4,4-difluoro-1-(1H-pyrazol-4-ylmethyl)piperidin-3-yl]-4-methyl-3H-2-benzofuran-1-one is Cc1c(C2CN(Cc3cn[nH]c3)CCC2(F)F)ccc2c1COC2=O.
What is the InChIKey of 5-[4,4-difluoro-1-(1H-pyrazol-4-ylmethyl)piperidin-3-yl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is NBQYWCCOGSMWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2/c1-11-13(2-3-14-15(11)10-25-17(14)24)16-9-23(5-4-18(16,19)20)8-12-6-21-22-7-12/h2-3,6-7,16H,4-5,8-10H2,1H3,(H,21,22).
What are the key properties of 5-[4,4-difluoro-1-(1H-pyrazol-4-ylmethyl)piperidin-3-yl]-4-methyl-3H-2-benzofuran-1-one?
5-[4,4-difluoro-1-(1H-pyrazol-4-ylmethyl)piperidin-3-yl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 347.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,4-difluoro-1-(1H-pyrazol-4-ylmethyl)piperidin-3-yl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 137350906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).