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

C23H31ClF4N4O3 — CID 69440977

IUPAC3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione;hydrochloride
SMILESCC1C(=O)N(CCCN2CCN(c3cc(F)ccc3OCC(F)(F)F)CC2)C(=O)C1NC1CC1.Cl
InChIInChI=1S/C23H30F4N4O3.ClH/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;1H
InChIKeyIOOHWVMKVCMTJT-UHFFFAOYSA-N
MW522.97 g/mol
LogP2.83
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;hydrochloride

3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione;hydrochloride (PubChem CID 69440977) has the molecular formula C23H31ClF4N4O3 and a molecular weight of 522.97 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;hydrochloride.

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;hydrochloride
PubChem CID69440977
Molecular FormulaC23H31ClF4N4O3
Molecular Weight522.97 g/mol
Exact Mass522.20
IUPAC Name3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione;hydrochloride
SMILESCC1C(=O)N(CCCN2CCN(c3cc(F)ccc3OCC(F)(F)F)CC2)C(=O)C1NC1CC1.Cl
InChIInChI=1S/C23H30F4N4O3.ClH/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;1H
InChIKeyIOOHWVMKVCMTJT-UHFFFAOYSA-N
XLogP2.83
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.97
LogP ≤ 52.83
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;hydrochloride?
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;hydrochloride (CID 69440977) is 3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione;hydrochloride.
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;hydrochloride?
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;hydrochloride is CC1C(=O)N(CCCN2CCN(c3cc(F)ccc3OCC(F)(F)F)CC2)C(=O)C1NC1CC1.Cl.
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;hydrochloride?
The InChIKey is IOOHWVMKVCMTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F4N4O3.ClH/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;1H.
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;hydrochloride?
3-(cyclopropylamino)-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione;hydrochloride has a molecular weight of 522.97 g/mol, XLogP of 2.83, 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;hydrochloride is sourced from PubChem (CID 69440977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).