4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one

C23H23ClFN3O3S — CID 46470880

IUPAC4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1ccc(N2CC(C(=O)N3CCN(C(=O)c4cc(Cl)ccc4F)CC3)CC2=O)cc1
InChIInChI=1S/C23H23ClFN3O3S/c1-32-18-5-3-17(4-6-18)28-14-15(12-21(28)29)22(30)26-8-10-27(11-9-26)23(31)19-13-16(24)2-7-20(19)25/h2-7,13,15H,8-12,14H2,1H3
InChIKeyBWCGGKRZZZEHGK-UHFFFAOYSA-N
MW475.97 g/mol
LogP3.54
Rot. Bonds4

About 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one

4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one (PubChem CID 46470880) has the molecular formula C23H23ClFN3O3S and a molecular weight of 475.97 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
PubChem CID46470880
Molecular FormulaC23H23ClFN3O3S
Molecular Weight475.97 g/mol
Exact Mass475.11
IUPAC Name4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1ccc(N2CC(C(=O)N3CCN(C(=O)c4cc(Cl)ccc4F)CC3)CC2=O)cc1
InChIInChI=1S/C23H23ClFN3O3S/c1-32-18-5-3-17(4-6-18)28-14-15(12-21(28)29)22(30)26-8-10-27(11-9-26)23(31)19-13-16(24)2-7-20(19)25/h2-7,13,15H,8-12,14H2,1H3
InChIKeyBWCGGKRZZZEHGK-UHFFFAOYSA-N
XLogP3.54
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 34365838
4-(4-cyclopentylpiperazine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 55584434
1-(4-chlorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 17082146
1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 6497629
(4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one
CID 7337159
1-[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 42655789
4-[4-(2,5-dichlorobenzoyl)piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108535541
1-(4-chlorophenyl)-4-(3,5-dimethylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 17082169
N-(2,5-dichlorophenyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43049525
(4S)-1-(4-chlorophenyl)-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 7337206
1-(4-chlorophenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119563793
4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
CID 119545577

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one (CID 46470880) is 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one is CSc1ccc(N2CC(C(=O)N3CCN(C(=O)c4cc(Cl)ccc4F)CC3)CC2=O)cc1.
What is the InChIKey of 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
The InChIKey is BWCGGKRZZZEHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O3S/c1-32-18-5-3-17(4-6-18)28-14-15(12-21(28)29)22(30)26-8-10-27(11-9-26)23(31)19-13-16(24)2-7-20(19)25/h2-7,13,15H,8-12,14H2,1H3.
What are the key properties of 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one?
4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one has a molecular weight of 475.97 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 46470880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).