3-[4-(2-fluorobenzoyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one

C20H28FN3O2 — CID 91925856

IUPAC3-[4-(2-fluorobenzoyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCC(C)CCN1CCC(N2CCN(C(=O)c3ccccc3F)CC2)C1=O
InChIInChI=1S/C20H28FN3O2/c1-15(2)7-9-23-10-8-18(20(23)26)22-11-13-24(14-12-22)19(25)16-5-3-4-6-17(16)21/h3-6,15,18H,7-14H2,1-2H3
InChIKeyWZCMIIVFEUDJED-UHFFFAOYSA-N
MW361.46 g/mol
LogP2.23
Rot. Bonds5

About 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one

3-[4-(2-fluorobenzoyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one (PubChem CID 91925856) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(2-fluorobenzoyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
PubChem CID91925856
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name3-[4-(2-fluorobenzoyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCC(C)CCN1CCC(N2CCN(C(=O)c3ccccc3F)CC2)C1=O
InChIInChI=1S/C20H28FN3O2/c1-15(2)7-9-23-10-8-18(20(23)26)22-11-13-24(14-12-22)19(25)16-5-3-4-6-17(16)21/h3-6,15,18H,7-14H2,1-2H3
InChIKeyWZCMIIVFEUDJED-UHFFFAOYSA-N
XLogP2.23
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one (CID 91925856) is 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one is CC(C)CCN1CCC(N2CCN(C(=O)c3ccccc3F)CC2)C1=O.
What is the InChIKey of 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The InChIKey is WZCMIIVFEUDJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-15(2)7-9-23-10-8-18(20(23)26)22-11-13-24(14-12-22)19(25)16-5-3-4-6-17(16)21/h3-6,15,18H,7-14H2,1-2H3.
What are the key properties of 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
3-[4-(2-fluorobenzoyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one has a molecular weight of 361.46 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 91925856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).