(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

C21H23FN3O3+ — CID 6968409

IUPAC(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2=O)cc1
InChIInChI=1S/C21H22FN3O3/c1-28-18-8-6-17(7-9-18)25-20(26)14-19(21(25)27)24-12-10-23(11-13-24)16-4-2-15(22)3-5-16/h2-9,19H,10-14H2,1H3/p+1/t19-/m0/s1
InChIKeyHMEPRFZFRXKMLI-IBGZPJMESA-O
MW384.43 g/mol
LogP0.87
Rot. Bonds4

About (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 6968409) has the molecular formula C21H23FN3O3+ and a molecular weight of 384.43 g/mol. Its IUPAC name is (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID6968409
Molecular FormulaC21H23FN3O3+
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2=O)cc1
InChIInChI=1S/C21H22FN3O3/c1-28-18-8-6-17(7-9-18)25-20(26)14-19(21(25)27)24-12-10-23(11-13-24)16-4-2-15(22)3-5-16/h2-9,19H,10-14H2,1H3/p+1/t19-/m0/s1
InChIKeyHMEPRFZFRXKMLI-IBGZPJMESA-O
XLogP0.87
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 6968409) is (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2=O)cc1.
What is the InChIKey of (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is HMEPRFZFRXKMLI-IBGZPJMESA-O. The full InChI is InChI=1S/C21H22FN3O3/c1-28-18-8-6-17(7-9-18)25-20(26)14-19(21(25)27)24-12-10-23(11-13-24)16-4-2-15(22)3-5-16/h2-9,19H,10-14H2,1H3/p+1/t19-/m0/s1.
What are the key properties of (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 384.43 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6968409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).