1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride

C22H21Cl2N3O3 — CID 50879679

IUPAC1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)C1CC(=O)N(c2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)C1
InChIInChI=1S/C22H21Cl2N3O3/c23-18-13-17(27-14-16(21(24)29)12-20(27)28)6-7-19(18)25-8-10-26(11-9-25)22(30)15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2
InChIKeyQLUACXWKSYHSLO-UHFFFAOYSA-N
MW446.33 g/mol
LogP3.42
Rot. Bonds4

About 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride

1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 50879679) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID50879679
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Name1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)C1CC(=O)N(c2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)C1
InChIInChI=1S/C22H21Cl2N3O3/c23-18-13-17(27-14-16(21(24)29)12-20(27)28)6-7-19(18)25-8-10-26(11-9-25)22(30)15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2
InChIKeyQLUACXWKSYHSLO-UHFFFAOYSA-N
XLogP3.42
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide
CID 95733164
methyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879671
ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879670
1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50895960
1-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 50879059
1-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide
CID 50896096
(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075786
[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone
CID 805199
1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873905
(3R)-1-(3-chloro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 94077492
1-(3-chloro-4-fluorophenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 4278143
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-carbonyl chloride
CID 50873745

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride?
The IUPAC name of 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride (CID 50879679) is 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride is O=C(Cl)C1CC(=O)N(c2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)C1.
What is the InChIKey of 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride?
The InChIKey is QLUACXWKSYHSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c23-18-13-17(27-14-16(21(24)29)12-20(27)28)6-7-19(18)25-8-10-26(11-9-25)22(30)15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2.
What are the key properties of 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride?
1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride has a molecular weight of 446.33 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 50879679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).