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

C22H22F3N3O3 — CID 1300263

IUPAC(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(C(F)(F)F)cc4)C3=O)CC2)cc1
InChIInChI=1S/C22H22F3N3O3/c1-31-18-8-6-16(7-9-18)26-10-12-27(13-11-26)19-14-20(29)28(21(19)30)17-4-2-15(3-5-17)22(23,24)25/h2-9,19H,10-14H2,1H3/t19-/m0/s1
InChIKeyYOSNBZWZDRAEPE-IBGZPJMESA-N
MW433.43 g/mol
LogP3.17
Rot. Bonds4

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

(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (PubChem CID 1300263) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is (3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
PubChem CID1300263
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(C(F)(F)F)cc4)C3=O)CC2)cc1
InChIInChI=1S/C22H22F3N3O3/c1-31-18-8-6-16(7-9-18)26-10-12-27(13-11-26)19-14-20(29)28(21(19)30)17-4-2-15(3-5-17)22(23,24)25/h2-9,19H,10-14H2,1H3/t19-/m0/s1
InChIKeyYOSNBZWZDRAEPE-IBGZPJMESA-N
XLogP3.17
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 98263453
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1098219
(3R)-1-(4-methoxyphenyl)-3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261246
(3R)-1-(3,4-dimethoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2126438
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 4526321
1-(4-methoxyphenyl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 2732615
(3R)-3-[4-(4-benzoylphenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 41242699
(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 7923586
(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 7923588
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1214367
(3S)-1-(4-methoxyphenyl)-3-[4-[4-(thiophene-2-carbonyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 27914324

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (CID 1300263) is (3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is COc1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(C(F)(F)F)cc4)C3=O)CC2)cc1.
What is the InChIKey of (3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is YOSNBZWZDRAEPE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-31-18-8-6-16(7-9-18)26-10-12-27(13-11-26)19-14-20(29)28(21(19)30)17-4-2-15(3-5-17)22(23,24)25/h2-9,19H,10-14H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 433.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 1300263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).