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

C20H18Cl2N4O4 — CID 7083208

IUPAC(3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H18Cl2N4O4/c21-13-9-14(22)11-17(10-13)25-19(27)12-18(20(25)28)24-7-5-23(6-8-24)15-1-3-16(4-2-15)26(29)30/h1-4,9-11,18H,5-8,12H2/t18-/m0/s1
InChIKeySICHCNGFJGTIOT-SFHVURJKSA-N
MW449.29 g/mol
LogP3.36
Rot. Bonds4

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

(3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 7083208) has the molecular formula C20H18Cl2N4O4 and a molecular weight of 449.29 g/mol. Its IUPAC name is (3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID7083208
Molecular FormulaC20H18Cl2N4O4
Molecular Weight449.29 g/mol
Exact Mass448.07
IUPAC Name(3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H18Cl2N4O4/c21-13-9-14(22)11-17(10-13)25-19(27)12-18(20(25)28)24-7-5-23(6-8-24)15-1-3-16(4-2-15)26(29)30/h1-4,9-11,18H,5-8,12H2/t18-/m0/s1
InChIKeySICHCNGFJGTIOT-SFHVURJKSA-N
XLogP3.36
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 1353414
(3R)-1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1115587
1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2833561
(3R)-1-(4-nitrophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 7310610
(3R)-1-(3-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1087586
1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 27518764
(3S)-1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261391
(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 41474906
(3S)-1-(3,5-dichlorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1365161
3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 6610561
(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1098219
(3S)-1-(3,5-dichlorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1369612

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione (CID 7083208) is (3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione is O=C1C[C@H](N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is SICHCNGFJGTIOT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4/c21-13-9-14(22)11-17(10-13)25-19(27)12-18(20(25)28)24-7-5-23(6-8-24)15-1-3-16(4-2-15)26(29)30/h1-4,9-11,18H,5-8,12H2/t18-/m0/s1.
What are the key properties of (3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 449.29 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7083208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).