1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione

C19H22F3N3O4 — CID 47025565

IUPAC1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione
SMILESO=C(CCN1C(=O)CCC1=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H22F3N3O4/c20-19(21,22)29-15-3-1-14(2-4-15)13-23-9-11-24(12-10-23)16(26)7-8-25-17(27)5-6-18(25)28/h1-4H,5-13H2
InChIKeyKBKIZVRNBYGDHC-UHFFFAOYSA-N
MW413.40 g/mol
LogP1.77
Rot. Bonds6

About 1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione

1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione (PubChem CID 47025565) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is 1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione
PubChem CID47025565
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Name1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione
SMILESO=C(CCN1C(=O)CCC1=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H22F3N3O4/c20-19(21,22)29-15-3-1-14(2-4-15)13-23-9-11-24(12-10-23)16(26)7-8-25-17(27)5-6-18(25)28/h1-4H,5-13H2
InChIKeyKBKIZVRNBYGDHC-UHFFFAOYSA-N
XLogP1.77
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 51.77
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

1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile
CID 18111020
1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 55598245
tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate
CID 37358995
3-[4-oxo-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]butyl]quinazolin-4-one
CID 30874398
N,N-dimethyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propanamide
CID 55626011
2-(2-methoxyphenyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 60506594
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 26535145
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 35161586
5-nitro-1-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 55839736
N-cyclopropyl-2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55741672
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55598461

Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione (CID 47025565) is 1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione is O=C(CCN1C(=O)CCC1=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione?
The InChIKey is KBKIZVRNBYGDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O4/c20-19(21,22)29-15-3-1-14(2-4-15)13-23-9-11-24(12-10-23)16(26)7-8-25-17(27)5-6-18(25)28/h1-4H,5-13H2.
What are the key properties of 1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione?
1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione has a molecular weight of 413.40 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 47025565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).