1-[(2,4-difluorophenyl)methyl]-3-[3-(5-oxopyrrolidin-2-yl)anilino]piperidin-2-one

C22H23F2N3O2 — CID 154864816

About 1-[(2,4-difluorophenyl)methyl]-3-[3-(5-oxopyrrolidin-2-yl)anilino]piperidin-2-one

1-[(2,4-difluorophenyl)methyl]-3-[3-(5-oxopyrrolidin-2-yl)anilino]piperidin-2-one (PubChem CID 154864816) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-[3-(5-oxopyrrolidin-2-yl)anilino]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-3-[3-(5-oxopyrrolidin-2-yl)anilino]piperidin-2-one
• PubChem CID: 154864816
• Molecular Formula: C22H23F2N3O2
• Molecular Weight: 399.44 g/mol
• Exact Mass: 399.18
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-3-[3-(5-oxopyrrolidin-2-yl)anilino]piperidin-2-one
• SMILES: O=C1CCC(c2cccc(NC3CCCN(Cc4ccc(F)cc4F)C3=O)c2)N1
• InChI: InChI=1S/C22H23F2N3O2/c23-16-7-6-15(18(24)12-16)13-27-10-2-5-20(22(27)29)25-17-4-1-3-14(11-17)19-8-9-21(28)26-19/h1,3-4,6-7,11-12,19-20,25H,2,5,8-10,13H2,(H,26,28)
• InChIKey: WAHCLGOKTZRSGU-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.44
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-[3-(5-oxopyrrolidin-2-yl)anilino]piperidin-2-one?

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-[3-(5-oxopyrrolidin-2-yl)anilino]piperidin-2-one (CID 154864816) is 1-[(2,4-difluorophenyl)methyl]-3-[3-(5-oxopyrrolidin-2-yl)anilino]piperidin-2-one.

What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-[3-(5-oxopyrrolidin-2-yl)anilino]piperidin-2-one?

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-[3-(5-oxopyrrolidin-2-yl)anilino]piperidin-2-one is O=C1CCC(c2cccc(NC3CCCN(Cc4ccc(F)cc4F)C3=O)c2)N1.

What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-[3-(5-oxopyrrolidin-2-yl)anilino]piperidin-2-one?

The InChIKey is WAHCLGOKTZRSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c23-16-7-6-15(18(24)12-16)13-27-10-2-5-20(22(27)29)25-17-4-1-3-14(11-17)19-8-9-21(28)26-19/h1,3-4,6-7,11-12,19-20,25H,2,5,8-10,13H2,(H,26,28).

What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-[3-(5-oxopyrrolidin-2-yl)anilino]piperidin-2-one?

1-[(2,4-difluorophenyl)methyl]-3-[3-(5-oxopyrrolidin-2-yl)anilino]piperidin-2-one has a molecular weight of 399.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorophenyl)methyl]-3-[3-(5-oxopyrrolidin-2-yl)anilino]piperidin-2-one is sourced from PubChem (CID 154864816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).