2-[4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-3-methylbutanenitrile

C21H27FN4O2 — CID 56585984

IUPAC2-[4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCc1ccc(N2CC(C(=O)N3CCN(C(C#N)C(C)C)CC3)CC2=O)c(F)c1
InChIInChI=1S/C21H27FN4O2/c1-14(2)19(12-23)24-6-8-25(9-7-24)21(28)16-11-20(27)26(13-16)18-5-4-15(3)10-17(18)22/h4-5,10,14,16,19H,6-9,11,13H2,1-3H3
InChIKeyVOMYQYBZIWBSPI-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.18
Rot. Bonds4

About 2-[4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-3-methylbutanenitrile

2-[4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 56585984) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-3-methylbutanenitrile
PubChem CID56585984
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name2-[4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCc1ccc(N2CC(C(=O)N3CCN(C(C#N)C(C)C)CC3)CC2=O)c(F)c1
InChIInChI=1S/C21H27FN4O2/c1-14(2)19(12-23)24-6-8-25(9-7-24)21(28)16-11-20(27)26(13-16)18-5-4-15(3)10-17(18)22/h4-5,10,14,16,19H,6-9,11,13H2,1-3H3
InChIKeyVOMYQYBZIWBSPI-UHFFFAOYSA-N
XLogP2.18
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoro-4-methylphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55604654
1-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-methylpiperidine-4-carboxamide
CID 55607540
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 55604907
3-methyl-2-[4-[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile
CID 56586169
1-(2-fluoro-4-methylphenyl)-4-(4-methoxypiperidine-1-carbonyl)pyrrolidin-2-one
CID 56811933
4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
CID 126794386
N-(4-chlorophenyl)-4-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepane-1-carboxamide
CID 95349825
(3S)-1-(2-fluoro-4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 95126966
1-(2-fluoro-4-methylphenyl)-4-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56522164
(4S)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 124596709
1-(2-fluoro-4-methylphenyl)-4-(5-nitro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one
CID 55607622
[(3R)-1-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]methanesulfonamide
CID 124861676

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-3-methylbutanenitrile (CID 56585984) is 2-[4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-3-methylbutanenitrile is Cc1ccc(N2CC(C(=O)N3CCN(C(C#N)C(C)C)CC3)CC2=O)c(F)c1.
What is the InChIKey of 2-[4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is VOMYQYBZIWBSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-14(2)19(12-23)24-6-8-25(9-7-24)21(28)16-11-20(27)26(13-16)18-5-4-15(3)10-17(18)22/h4-5,10,14,16,19H,6-9,11,13H2,1-3H3.
What are the key properties of 2-[4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-3-methylbutanenitrile?
2-[4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 386.47 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 56585984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).