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

C23H30F4N4O3 — CID 69435372

IUPAC3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(CCCN2CCN(c3cc(F)ccc3OCC(F)(F)F)CC2)C(=O)C1NC1CC1
InChIInChI=1S/C23H30F4N4O3/c1-15-20(28-17-4-5-17)22(33)31(21(15)32)8-2-7-29-9-11-30(12-10-29)18-13-16(24)3-6-19(18)34-14-23(25,26)27/h3,6,13,15,17,20,28H,2,4-5,7-12,14H2,1H3
InChIKeyRNJHJCDIAWHAAA-UHFFFAOYSA-N
MW486.51 g/mol
LogP2.40
Rot. Bonds9

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

3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione (PubChem CID 69435372) has the molecular formula C23H30F4N4O3 and a molecular weight of 486.51 g/mol. Its IUPAC name is 3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione
PubChem CID69435372
Molecular FormulaC23H30F4N4O3
Molecular Weight486.51 g/mol
Exact Mass486.23
IUPAC Name3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(CCCN2CCN(c3cc(F)ccc3OCC(F)(F)F)CC2)C(=O)C1NC1CC1
InChIInChI=1S/C23H30F4N4O3/c1-15-20(28-17-4-5-17)22(33)31(21(15)32)8-2-7-29-9-11-30(12-10-29)18-13-16(24)3-6-19(18)34-14-23(25,26)27/h3,6,13,15,17,20,28H,2,4-5,7-12,14H2,1H3
InChIKeyRNJHJCDIAWHAAA-UHFFFAOYSA-N
XLogP2.40
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 52.40
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-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione (CID 69435372) is 3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione is CC1C(=O)N(CCCN2CCN(c3cc(F)ccc3OCC(F)(F)F)CC2)C(=O)C1NC1CC1.
What is the InChIKey of 3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione?
The InChIKey is RNJHJCDIAWHAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F4N4O3/c1-15-20(28-17-4-5-17)22(33)31(21(15)32)8-2-7-29-9-11-30(12-10-29)18-13-16(24)3-6-19(18)34-14-23(25,26)27/h3,6,13,15,17,20,28H,2,4-5,7-12,14H2,1H3.
What are the key properties of 3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione?
3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione has a molecular weight of 486.51 g/mol, XLogP of 2.40, 9 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-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 69435372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).