3,4-dimethyl-1-[2-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-dione

C20H22F3N3O3 — CID 11509762

IUPAC3,4-dimethyl-1-[2-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CC(=O)CN2CCN(c3ccccc3C(F)(F)F)CC2)C1=O
InChIInChI=1S/C20H22F3N3O3/c1-13-14(2)19(29)26(18(13)28)12-15(27)11-24-7-9-25(10-8-24)17-6-4-3-5-16(17)20(21,22)23/h3-6H,7-12H2,1-2H3
InChIKeyJNCBUBGAPDSSLT-UHFFFAOYSA-N
MW409.41 g/mol
LogP2.10
Rot. Bonds5

About 3,4-dimethyl-1-[2-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-dione

3,4-dimethyl-1-[2-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-dione (PubChem CID 11509762) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is 3,4-dimethyl-1-[2-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-[2-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-dione
PubChem CID11509762
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name3,4-dimethyl-1-[2-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CC(=O)CN2CCN(c3ccccc3C(F)(F)F)CC2)C1=O
InChIInChI=1S/C20H22F3N3O3/c1-13-14(2)19(29)26(18(13)28)12-15(27)11-24-7-9-25(10-8-24)17-6-4-3-5-16(17)20(21,22)23/h3-6H,7-12H2,1-2H3
InChIKeyJNCBUBGAPDSSLT-UHFFFAOYSA-N
XLogP2.10
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-oxo-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 11661747
6-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-amine
CID 139693229
1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane
CID 80667654
N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113078021
1-ethyl-4-[2-methyl-3-(trifluoromethyl)phenyl]piperazine
CID 67531988
N-(2,4-dimethylphenyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113111479
1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane
CID 63392309
3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one
CID 122688805
3-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-benzimidazol-2-one
CID 165127998
2-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)aniline
CID 67533765
2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 113078007
2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 3088677

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-[2-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-dione?
The IUPAC name of 3,4-dimethyl-1-[2-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-dione (CID 11509762) is 3,4-dimethyl-1-[2-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-[2-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-dione?
The canonical SMILES for 3,4-dimethyl-1-[2-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-dione is CC1=C(C)C(=O)N(CC(=O)CN2CCN(c3ccccc3C(F)(F)F)CC2)C1=O.
What is the InChIKey of 3,4-dimethyl-1-[2-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-dione?
The InChIKey is JNCBUBGAPDSSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-13-14(2)19(29)26(18(13)28)12-15(27)11-24-7-9-25(10-8-24)17-6-4-3-5-16(17)20(21,22)23/h3-6H,7-12H2,1-2H3.
What are the key properties of 3,4-dimethyl-1-[2-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-dione?
3,4-dimethyl-1-[2-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-dione has a molecular weight of 409.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-[2-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-dione is sourced from PubChem (CID 11509762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).