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

C20H19BrClN3O2 — CID 1041111

IUPAC(3S)-1-(4-bromophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCN(c3cccc(Cl)c3)CC2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H19BrClN3O2/c21-14-4-6-16(7-5-14)25-19(26)13-18(20(25)27)24-10-8-23(9-11-24)17-3-1-2-15(22)12-17/h1-7,12,18H,8-11,13H2/t18-/m0/s1
InChIKeyAIPMLXQHSUKNLN-SFHVURJKSA-N
MW448.75 g/mol
LogP3.56
Rot. Bonds3

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

(3S)-1-(4-bromophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 1041111) has the molecular formula C20H19BrClN3O2 and a molecular weight of 448.75 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID1041111
Molecular FormulaC20H19BrClN3O2
Molecular Weight448.75 g/mol
Exact Mass447.03
IUPAC Name(3S)-1-(4-bromophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCN(c3cccc(Cl)c3)CC2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H19BrClN3O2/c21-14-4-6-16(7-5-14)25-19(26)13-18(20(25)27)24-10-8-23(9-11-24)17-3-1-2-15(22)12-17/h1-7,12,18H,8-11,13H2/t18-/m0/s1
InChIKeyAIPMLXQHSUKNLN-SFHVURJKSA-N
XLogP3.56
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.75
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1288254
(3R)-1-(3-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1087586
1-(3-chlorophenyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2949652
1-(3-chlorophenyl)-3-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 3091910
(3R)-1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1115587
(3R)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261241
(3S)-1-(3-chlorophenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 793181
1-(3-chlorophenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 3406382
1-(3-chlorophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 2827716
(3R)-1-(3-chlorophenyl)-3-[4-[4-(4-fluorobenzoyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 27150944
(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 1353414
(3R)-1-(4-methoxyphenyl)-3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261246

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-bromophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione (CID 1041111) is (3S)-1-(4-bromophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-bromophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-bromophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione is O=C1C[C@H](N2CCN(c3cccc(Cl)c3)CC2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (3S)-1-(4-bromophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is AIPMLXQHSUKNLN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19BrClN3O2/c21-14-4-6-16(7-5-14)25-19(26)13-18(20(25)27)24-10-8-23(9-11-24)17-3-1-2-15(22)12-17/h1-7,12,18H,8-11,13H2/t18-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(4-bromophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 448.75 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 1041111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).