1-benzyl-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one

C22H24F2N2O2 — CID 118207277

IUPAC1-benzyl-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCC(c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccccc1
InChIInChI=1S/C22H24F2N2O2/c23-22(24)15-26(12-10-19(22)17-6-8-18(27)9-7-17)20-11-13-25(21(20)28)14-16-4-2-1-3-5-16/h1-9,19-20,27H,10-15H2
InChIKeyOXOBQHYWNDWKCP-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.62
Rot. Bonds4

About 1-benzyl-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one

1-benzyl-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one (PubChem CID 118207277) has the molecular formula C22H24F2N2O2 and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-benzyl-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
PubChem CID118207277
Molecular FormulaC22H24F2N2O2
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Name1-benzyl-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCC(c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccccc1
InChIInChI=1S/C22H24F2N2O2/c23-22(24)15-26(12-10-19(22)17-6-8-18(27)9-7-17)20-11-13-25(21(20)28)14-16-4-2-1-3-5-16/h1-9,19-20,27H,10-15H2
InChIKeyOXOBQHYWNDWKCP-UHFFFAOYSA-N
XLogP3.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one (CID 118207277) is 1-benzyl-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one is O=C1C(N2CCC(c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The InChIKey is OXOBQHYWNDWKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O2/c23-22(24)15-26(12-10-19(22)17-6-8-18(27)9-7-17)20-11-13-25(21(20)28)14-16-4-2-1-3-5-16/h1-9,19-20,27H,10-15H2.
What are the key properties of 1-benzyl-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
1-benzyl-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one has a molecular weight of 386.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 118207277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).