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

C22H24ClN3O2 — CID 9357816

IUPAC(3S)-1-(3-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCc1cccc(CN2CCN([C@H]3CC(=O)N(c4cccc(Cl)c4)C3=O)CC2)c1
InChIInChI=1S/C22H24ClN3O2/c1-16-4-2-5-17(12-16)15-24-8-10-25(11-9-24)20-14-21(27)26(22(20)28)19-7-3-6-18(23)13-19/h2-7,12-13,20H,8-11,14-15H2,1H3/t20-/m0/s1
InChIKeySPUYVLFEEZIMCH-FQEVSTJZSA-N
MW397.91 g/mol
LogP3.10
Rot. Bonds4

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

(3S)-1-(3-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 9357816) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is (3S)-1-(3-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID9357816
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name(3S)-1-(3-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCc1cccc(CN2CCN([C@H]3CC(=O)N(c4cccc(Cl)c4)C3=O)CC2)c1
InChIInChI=1S/C22H24ClN3O2/c1-16-4-2-5-17(12-16)15-24-8-10-25(11-9-24)20-14-21(27)26(22(20)28)19-7-3-6-18(23)13-19/h2-7,12-13,20H,8-11,14-15H2,1H3/t20-/m0/s1
InChIKeySPUYVLFEEZIMCH-FQEVSTJZSA-N
XLogP3.10
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.10
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)-1-(4-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 9357851
(3R)-3-(4-benzylpiperazin-1-yl)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1115575
(3R)-1-(3-chlorophenyl)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1255850
1-(3-chlorophenyl)-3-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 3091910
3-(4-benzylpiperazin-1-yl)-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 3109148
(3R)-1-(3-chlorophenyl)-3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261342
(3S)-1-(3-chlorophenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 793181
1-(3-chlorophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 2827716
(3R)-1-(3-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1087586
(3R)-3-(4-benzylpiperazin-1-yl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione
CID 93235132
(3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione
CID 51621006
1-(3-chlorophenyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2949652

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione (CID 9357816) is (3S)-1-(3-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione is Cc1cccc(CN2CCN([C@H]3CC(=O)N(c4cccc(Cl)c4)C3=O)CC2)c1.
What is the InChIKey of (3S)-1-(3-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is SPUYVLFEEZIMCH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-16-4-2-5-17(12-16)15-24-8-10-25(11-9-24)20-14-21(27)26(22(20)28)19-7-3-6-18(23)13-19/h2-7,12-13,20H,8-11,14-15H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-1-(3-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(3-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 397.91 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 9357816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).