(3S)-1-(4-fluorophenyl)-3-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pyrrolidine-2,5-dione

C22H26FN5O2 — CID 7348436

IUPAC(3S)-1-(4-fluorophenyl)-3-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCCCc1cc(N2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)nc(C)n1
InChIInChI=1S/C22H26FN5O2/c1-3-4-17-13-20(25-15(2)24-17)27-11-9-26(10-12-27)19-14-21(29)28(22(19)30)18-7-5-16(23)6-8-18/h5-8,13,19H,3-4,9-12,14H2,1-2H3/t19-/m0/s1
InChIKeySKXFZWDDWGEDLR-IBGZPJMESA-N
MW411.48 g/mol
LogP2.33
Rot. Bonds5

About (3S)-1-(4-fluorophenyl)-3-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pyrrolidine-2,5-dione

(3S)-1-(4-fluorophenyl)-3-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 7348436) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)-3-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)-3-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID7348436
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name(3S)-1-(4-fluorophenyl)-3-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCCCc1cc(N2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)nc(C)n1
InChIInChI=1S/C22H26FN5O2/c1-3-4-17-13-20(25-15(2)24-17)27-11-9-26(10-12-27)19-14-21(29)28(22(19)30)18-7-5-16(23)6-8-18/h5-8,13,19H,3-4,9-12,14H2,1-2H3/t19-/m0/s1
InChIKeySKXFZWDDWGEDLR-IBGZPJMESA-N
XLogP2.33
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2869099
4-ethyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidine
CID 163344141
3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 2850961
(3R)-1-(4-fluorophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1035324
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1381072
1-(2,4-dimethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2832607
1-(4-fluorophenyl)-3-(4-oxopiperidin-1-yl)pyrrolidine-2,5-dione
CID 3881670
(3R)-3-[4-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7986469
(3R)-1-(4-fluorophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione
CID 692158
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 2896881
3-[4-(6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 133460739
1-(4-hexoxyphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2850054

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)-3-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-fluorophenyl)-3-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pyrrolidine-2,5-dione (CID 7348436) is (3S)-1-(4-fluorophenyl)-3-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)-3-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-fluorophenyl)-3-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pyrrolidine-2,5-dione is CCCc1cc(N2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)nc(C)n1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)-3-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is SKXFZWDDWGEDLR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-3-4-17-13-20(25-15(2)24-17)27-11-9-26(10-12-27)19-14-21(29)28(22(19)30)18-7-5-16(23)6-8-18/h5-8,13,19H,3-4,9-12,14H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)-3-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(4-fluorophenyl)-3-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 411.48 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)-3-[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7348436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).