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

C21H30FN3O2 — CID 91925871

IUPAC3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCC(C)CCN1CCC(N2CCN(C(=O)Cc3ccccc3F)CC2)C1=O
InChIInChI=1S/C21H30FN3O2/c1-16(2)7-9-25-10-8-19(21(25)27)23-11-13-24(14-12-23)20(26)15-17-5-3-4-6-18(17)22/h3-6,16,19H,7-15H2,1-2H3
InChIKeyHLHPVKLZORZSDV-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.16
Rot. Bonds6

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

3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one (PubChem CID 91925871) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
PubChem CID91925871
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCC(C)CCN1CCC(N2CCN(C(=O)Cc3ccccc3F)CC2)C1=O
InChIInChI=1S/C21H30FN3O2/c1-16(2)7-9-25-10-8-19(21(25)27)23-11-13-24(14-12-23)20(26)15-17-5-3-4-6-18(17)22/h3-6,16,19H,7-15H2,1-2H3
InChIKeyHLHPVKLZORZSDV-UHFFFAOYSA-N
XLogP2.16
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Brl-52656
CID 9865223
cyclo(L-leucyl-L-phenylalanyl)
CID 7076347
N-(N-(Phenyl)butyryl-L-prolyl)pyrrolidine
CID 3081017
1-(4-Ethylpiperazin-1-yl)-2-phenylethanone
CID 3328378
3-(4-Benzoylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione
CID 2877352
(2S,3S)-3-amino-2-(4''-fluorobiphenyl-4-yl)-4-((S)-3-fluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide
CID 10250452
1-[(4-Trifluoromethylphenyl)acetyl]-2-(1-pyrrolidinylmethyl)piperidine
CID 14810960
(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methylpiperazin-2-one
CID 23646443
Phenylalanine derived inhibitor, 3
CID 23647691
(1S,2S)-1-carbamoyl-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895756
(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-(methylcarbamoyl)-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895757
(1S,2S)-1-(ethylcarbamoyl)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895759

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one (CID 91925871) is 3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one is CC(C)CCN1CCC(N2CCN(C(=O)Cc3ccccc3F)CC2)C1=O.
What is the InChIKey of 3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The InChIKey is HLHPVKLZORZSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2/c1-16(2)7-9-25-10-8-19(21(25)27)23-11-13-24(14-12-23)20(26)15-17-5-3-4-6-18(17)22/h3-6,16,19H,7-15H2,1-2H3.
What are the key properties of 3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one has a molecular weight of 375.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 91925871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).