1-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one

C22H29F2N3O2 — CID 45234688

IUPAC1-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC(=O)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C22H29F2N3O2/c23-19-4-1-3-18(22(19)24)13-25-10-6-16(7-11-25)17-8-12-27(14-17)21(29)15-26-9-2-5-20(26)28/h1,3-4,16-17H,2,5-15H2
InChIKeyYBULKTMNROFCBO-UHFFFAOYSA-N
MW405.49 g/mol
LogP2.65
Rot. Bonds5

About 1-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one

1-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one (PubChem CID 45234688) has the molecular formula C22H29F2N3O2 and a molecular weight of 405.49 g/mol. Its IUPAC name is 1-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
PubChem CID45234688
Molecular FormulaC22H29F2N3O2
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name1-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC(=O)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C22H29F2N3O2/c23-19-4-1-3-18(22(19)24)13-25-10-6-16(7-11-25)17-8-12-27(14-17)21(29)15-26-9-2-5-20(26)28/h1,3-4,16-17H,2,5-15H2
InChIKeyYBULKTMNROFCBO-UHFFFAOYSA-N
XLogP2.65
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one (CID 45234688) is 1-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one is O=C1CCCN1CC(=O)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1.
What is the InChIKey of 1-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one?
The InChIKey is YBULKTMNROFCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O2/c23-19-4-1-3-18(22(19)24)13-25-10-6-16(7-11-25)17-8-12-27(14-17)21(29)15-26-9-2-5-20(26)28/h1,3-4,16-17H,2,5-15H2.
What are the key properties of 1-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one?
1-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one has a molecular weight of 405.49 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one is sourced from PubChem (CID 45234688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).