4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one

C25H28FN3O4 — CID 17081613

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CN1CCc1ccc(F)cc1
InChIInChI=1S/C25H28FN3O4/c26-21-4-1-18(2-5-21)7-8-29-16-20(14-24(29)30)25(31)28-11-9-27(10-12-28)15-19-3-6-22-23(13-19)33-17-32-22/h1-6,13,20H,7-12,14-17H2
InChIKeyNGPQTLFFZYDJIE-UHFFFAOYSA-N
MW453.51 g/mol
LogP2.29
Rot. Bonds6

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one (PubChem CID 17081613) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
PubChem CID17081613
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CN1CCc1ccc(F)cc1
InChIInChI=1S/C25H28FN3O4/c26-21-4-1-18(2-5-21)7-8-29-16-20(14-24(29)30)25(31)28-11-9-27(10-12-28)15-19-3-6-22-23(13-19)33-17-32-22/h1-6,13,20H,7-12,14-17H2
InChIKeyNGPQTLFFZYDJIE-UHFFFAOYSA-N
XLogP2.29
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 6497413
(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94032947
(4S)-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 29056896
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone
CID 17460963
(5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one
CID 28955608
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508776
methyl 1-[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 6461917
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 31489752
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51190222

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one (CID 17081613) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one is O=C1CC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CN1CCc1ccc(F)cc1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The InChIKey is NGPQTLFFZYDJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c26-21-4-1-18(2-5-21)7-8-29-16-20(14-24(29)30)25(31)28-11-9-27(10-12-28)15-19-3-6-22-23(13-19)33-17-32-22/h1-6,13,20H,7-12,14-17H2.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one has a molecular weight of 453.51 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 17081613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).