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

C21H21ClFN3O2 — CID 1291643

IUPAC(3S)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(Cl)cc1N1CCN([C@H]2CC(=O)N(c3ccccc3F)C2=O)CC1
InChIInChI=1S/C21H21ClFN3O2/c1-14-6-7-15(22)12-18(14)24-8-10-25(11-9-24)19-13-20(27)26(21(19)28)17-5-3-2-4-16(17)23/h2-7,12,19H,8-11,13H2,1H3/t19-/m0/s1
InChIKeyHODCTRPQRMBEPV-IBGZPJMESA-N
MW401.87 g/mol
LogP3.24
Rot. Bonds3

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

(3S)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrrolidine-2,5-dione (PubChem CID 1291643) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is (3S)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrrolidine-2,5-dione
PubChem CID1291643
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name(3S)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(Cl)cc1N1CCN([C@H]2CC(=O)N(c3ccccc3F)C2=O)CC1
InChIInChI=1S/C21H21ClFN3O2/c1-14-6-7-15(22)12-18(14)24-8-10-25(11-9-24)19-13-20(27)26(21(19)28)17-5-3-2-4-16(17)23/h2-7,12,19H,8-11,13H2,1H3/t19-/m0/s1
InChIKeyHODCTRPQRMBEPV-IBGZPJMESA-N
XLogP3.24
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.24
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-(4-chlorophenyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrrolidine-2,5-dione
CID 1109081
(3R)-3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 2085222
(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1130382
(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1022289
(3S)-3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 1113020
(3S)-1-(2-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 896564
8-[4-[1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 17072606
3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 2852672
3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 4878079
(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 2126419
1-(3-chlorophenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 3406382
(3R)-1-(2,4-difluorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2107844

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrrolidine-2,5-dione (CID 1291643) is (3S)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrrolidine-2,5-dione is Cc1ccc(Cl)cc1N1CCN([C@H]2CC(=O)N(c3ccccc3F)C2=O)CC1.
What is the InChIKey of (3S)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrrolidine-2,5-dione?
The InChIKey is HODCTRPQRMBEPV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-14-6-7-15(22)12-18(14)24-8-10-25(11-9-24)19-13-20(27)26(21(19)28)17-5-3-2-4-16(17)23/h2-7,12,19H,8-11,13H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrrolidine-2,5-dione has a molecular weight of 401.87 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1291643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).