1-[3-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

C18H23F2N3O2 — CID 24816963

IUPAC1-[3-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H23F2N3O2/c19-15-6-5-13(11-16(15)20)21-14-3-1-9-23(12-14)18(25)7-10-22-8-2-4-17(22)24/h5-6,11,14,21H,1-4,7-10,12H2
InChIKeyHTCPBJLHAOBSOJ-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.38
Rot. Bonds5

About 1-[3-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

1-[3-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 24816963) has the molecular formula C18H23F2N3O2 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-[3-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
PubChem CID24816963
Molecular FormulaC18H23F2N3O2
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name1-[3-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H23F2N3O2/c19-15-6-5-13(11-16(15)20)21-14-3-1-9-23(12-14)18(25)7-10-22-8-2-4-17(22)24/h5-6,11,14,21H,1-4,7-10,12H2
InChIKeyHTCPBJLHAOBSOJ-UHFFFAOYSA-N
XLogP2.38
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (CID 24816963) is 1-[3-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is O=C1CCCN1CCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[3-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The InChIKey is HTCPBJLHAOBSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O2/c19-15-6-5-13(11-16(15)20)21-14-3-1-9-23(12-14)18(25)7-10-22-8-2-4-17(22)24/h5-6,11,14,21H,1-4,7-10,12H2.
What are the key properties of 1-[3-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
1-[3-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 351.40 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 24816963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).