(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione

C27H25Cl2N3O2 — CID 1292395

IUPAC(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1Cl
InChIInChI=1S/C27H25Cl2N3O2/c28-21-12-7-13-22(25(21)29)32-24(33)18-23(27(32)34)30-14-16-31(17-15-30)26(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,23,26H,14-18H2/t23-/m1/s1
InChIKeyIXLSIFKAPLUFCJ-HSZRJFAPSA-N
MW494.42 g/mol
LogP5.03
Rot. Bonds5

About (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione

(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione (PubChem CID 1292395) has the molecular formula C27H25Cl2N3O2 and a molecular weight of 494.42 g/mol. Its IUPAC name is (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione
PubChem CID1292395
Molecular FormulaC27H25Cl2N3O2
Molecular Weight494.42 g/mol
Exact Mass493.13
IUPAC Name(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1Cl
InChIInChI=1S/C27H25Cl2N3O2/c28-21-12-7-13-22(25(21)29)32-24(33)18-23(27(32)34)30-14-16-31(17-15-30)26(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,23,26H,14-18H2/t23-/m1/s1
InChIKeyIXLSIFKAPLUFCJ-HSZRJFAPSA-N
XLogP5.03
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.42
LogP ≤ 55.03
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

(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)pyrrolidine-2,5-dione
CID 98058728
(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 1238179
1-(2,3-dichlorophenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 3907565
(3R)-1-(2,3-dichlorophenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2085476
(3R)-3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1388367
(3S)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1388366
1-(2-chlorophenyl)-3-piperazin-1-ylpyrrolidine-2,5-dione
CID 54773610
3-(4-benzhydrylpiperazin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2849630
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171988
(3R)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)pyrrolidine-2,5-dione
CID 1080528
(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione
CID 1038557
(3R)-3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 2085222

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione (CID 1292395) is (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione is O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1Cl.
What is the InChIKey of (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione?
The InChIKey is IXLSIFKAPLUFCJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H25Cl2N3O2/c28-21-12-7-13-22(25(21)29)32-24(33)18-23(27(32)34)30-14-16-31(17-15-30)26(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,23,26H,14-18H2/t23-/m1/s1.
What are the key properties of (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione?
(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione has a molecular weight of 494.42 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(2,3-dichlorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1292395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).