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

C23H30F4N4O3 — CID 11260282

IUPAC3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione
SMILESO=C1CC(CNC2CC2)C(=O)N1CCCN1CCN(c2cc(F)ccc2OCC(F)(F)F)CC1
InChIInChI=1S/C23H30F4N4O3/c24-17-2-5-20(34-15-23(25,26)27)19(13-17)30-10-8-29(9-11-30)6-1-7-31-21(32)12-16(22(31)33)14-28-18-3-4-18/h2,5,13,16,18,28H,1,3-4,6-12,14-15H2
InChIKeyHXGVLTWWBZSEAX-UHFFFAOYSA-N
MW486.51 g/mol
LogP2.41
Rot. Bonds10

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

3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione (PubChem CID 11260282) has the molecular formula C23H30F4N4O3 and a molecular weight of 486.51 g/mol. Its IUPAC name is 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione
PubChem CID11260282
Molecular FormulaC23H30F4N4O3
Molecular Weight486.51 g/mol
Exact Mass486.23
IUPAC Name3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione
SMILESO=C1CC(CNC2CC2)C(=O)N1CCCN1CCN(c2cc(F)ccc2OCC(F)(F)F)CC1
InChIInChI=1S/C23H30F4N4O3/c24-17-2-5-20(34-15-23(25,26)27)19(13-17)30-10-8-29(9-11-30)6-1-7-31-21(32)12-16(22(31)33)14-28-18-3-4-18/h2,5,13,16,18,28H,1,3-4,6-12,14-15H2
InChIKeyHXGVLTWWBZSEAX-UHFFFAOYSA-N
XLogP2.41
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 52.41
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)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione (CID 11260282) is 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione is O=C1CC(CNC2CC2)C(=O)N1CCCN1CCN(c2cc(F)ccc2OCC(F)(F)F)CC1.
What is the InChIKey of 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione?
The InChIKey is HXGVLTWWBZSEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F4N4O3/c24-17-2-5-20(34-15-23(25,26)27)19(13-17)30-10-8-29(9-11-30)6-1-7-31-21(32)12-16(22(31)33)14-28-18-3-4-18/h2,5,13,16,18,28H,1,3-4,6-12,14-15H2.
What are the key properties of 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione?
3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione has a molecular weight of 486.51 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 11260282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).