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

C21H21Cl2N3O3 — CID 1369612

IUPAC(3S)-1-(3,5-dichlorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCOc1ccccc1N1CCN([C@H]2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)CC1
InChIInChI=1S/C21H21Cl2N3O3/c1-29-19-5-3-2-4-17(19)24-6-8-25(9-7-24)18-13-20(27)26(21(18)28)16-11-14(22)10-15(23)12-16/h2-5,10-12,18H,6-9,13H2,1H3/t18-/m0/s1
InChIKeyWAJCJOMNXLKYIN-SFHVURJKSA-N
MW434.32 g/mol
LogP3.46
Rot. Bonds4

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

(3S)-1-(3,5-dichlorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 1369612) has the molecular formula C21H21Cl2N3O3 and a molecular weight of 434.32 g/mol. Its IUPAC name is (3S)-1-(3,5-dichlorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3,5-dichlorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID1369612
Molecular FormulaC21H21Cl2N3O3
Molecular Weight434.32 g/mol
Exact Mass433.10
IUPAC Name(3S)-1-(3,5-dichlorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCOc1ccccc1N1CCN([C@H]2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)CC1
InChIInChI=1S/C21H21Cl2N3O3/c1-29-19-5-3-2-4-17(19)24-6-8-25(9-7-24)18-13-20(27)26(21(18)28)16-11-14(22)10-15(23)12-16/h2-5,10-12,18H,6-9,13H2,1H3/t18-/m0/s1
InChIKeyWAJCJOMNXLKYIN-SFHVURJKSA-N
XLogP3.46
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1213323
(3S)-1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261391
(3S)-1-(2-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1087567
(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 2126419
(3R)-1-(2,4-difluorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2107844
(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 1353414
1-(2-methoxyphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 13220404
(3S)-1-(3,5-dichlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1365161
1-(2,5-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 3729955
(3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 7920491
1-(3-chlorophenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 3406382
(3R)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261241

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,5-dichlorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3,5-dichlorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione (CID 1369612) is (3S)-1-(3,5-dichlorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3,5-dichlorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3,5-dichlorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione is COc1ccccc1N1CCN([C@H]2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)CC1.
What is the InChIKey of (3S)-1-(3,5-dichlorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is WAJCJOMNXLKYIN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3/c1-29-19-5-3-2-4-17(19)24-6-8-25(9-7-24)18-13-20(27)26(21(18)28)16-11-14(22)10-15(23)12-16/h2-5,10-12,18H,6-9,13H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-1-(3,5-dichlorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(3,5-dichlorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 434.32 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,5-dichlorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 1369612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).