3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(trifluoromethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione

C22H28F4N4O3 — CID 11317414

IUPAC3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(trifluoromethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(CCCN2CCN(c3cc(F)ccc3OC(F)(F)F)CC2)C(=O)C1NC1CC1
InChIInChI=1S/C22H28F4N4O3/c1-14-19(27-16-4-5-16)21(32)30(20(14)31)8-2-7-28-9-11-29(12-10-28)17-13-15(23)3-6-18(17)33-22(24,25)26/h3,6,13-14,16,19,27H,2,4-5,7-12H2,1H3
InChIKeyWGJJTKFXTVSZLZ-UHFFFAOYSA-N
MW472.48 g/mol
LogP2.36
Rot. Bonds8

About 3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(trifluoromethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione

3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(trifluoromethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione (PubChem CID 11317414) has the molecular formula C22H28F4N4O3 and a molecular weight of 472.48 g/mol. Its IUPAC name is 3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(trifluoromethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(trifluoromethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione
PubChem CID11317414
Molecular FormulaC22H28F4N4O3
Molecular Weight472.48 g/mol
Exact Mass472.21
IUPAC Name3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(trifluoromethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(CCCN2CCN(c3cc(F)ccc3OC(F)(F)F)CC2)C(=O)C1NC1CC1
InChIInChI=1S/C22H28F4N4O3/c1-14-19(27-16-4-5-16)21(32)30(20(14)31)8-2-7-28-9-11-29(12-10-28)17-13-15(23)3-6-18(17)33-22(24,25)26/h3,6,13-14,16,19,27H,2,4-5,7-12H2,1H3
InChIKeyWGJJTKFXTVSZLZ-UHFFFAOYSA-N
XLogP2.36
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(trifluoromethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(trifluoromethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione (CID 11317414) is 3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(trifluoromethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(trifluoromethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(trifluoromethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione is CC1C(=O)N(CCCN2CCN(c3cc(F)ccc3OC(F)(F)F)CC2)C(=O)C1NC1CC1.
What is the InChIKey of 3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(trifluoromethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione?
The InChIKey is WGJJTKFXTVSZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F4N4O3/c1-14-19(27-16-4-5-16)21(32)30(20(14)31)8-2-7-28-9-11-29(12-10-28)17-13-15(23)3-6-18(17)33-22(24,25)26/h3,6,13-14,16,19,27H,2,4-5,7-12H2,1H3.
What are the key properties of 3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(trifluoromethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione?
3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(trifluoromethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione has a molecular weight of 472.48 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(trifluoromethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 11317414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).