1-benzyl-3-(4-chlorophenyl)sulfanyl-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione

C27H23Cl2F3N4O2S — CID 3787369

IUPAC1-benzyl-3-(4-chlorophenyl)sulfanyl-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C(Sc2ccc(Cl)cc2)C(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H23Cl2F3N4O2S/c28-19-6-8-20(9-7-19)39-23-22(25(37)36(26(23)38)16-17-4-2-1-3-5-17)34-10-12-35(13-11-34)24-21(29)14-18(15-33-24)27(30,31)32/h1-9,14-15,22-23H,10-13,16H2
InChIKeyPYDSJRWKLAAYNT-UHFFFAOYSA-N
MW595.47 g/mol
LogP5.63
Rot. Bonds6

About 1-benzyl-3-(4-chlorophenyl)sulfanyl-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione

1-benzyl-3-(4-chlorophenyl)sulfanyl-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 3787369) has the molecular formula C27H23Cl2F3N4O2S and a molecular weight of 595.47 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)sulfanyl-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)sulfanyl-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID3787369
Molecular FormulaC27H23Cl2F3N4O2S
Molecular Weight595.47 g/mol
Exact Mass594.09
IUPAC Name1-benzyl-3-(4-chlorophenyl)sulfanyl-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C(Sc2ccc(Cl)cc2)C(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H23Cl2F3N4O2S/c28-19-6-8-20(9-7-19)39-23-22(25(37)36(26(23)38)16-17-4-2-1-3-5-17)34-10-12-35(13-11-34)24-21(29)14-18(15-33-24)27(30,31)32/h1-9,14-15,22-23H,10-13,16H2
InChIKeyPYDSJRWKLAAYNT-UHFFFAOYSA-N
XLogP5.63
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.47
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Chlorophenyl)sulfanyl]-1-{4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}-1-ethanone
CID 2741794
1-[4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 2741708
1-[4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 2741719
3-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 2741995
2-(4-Chlorophenyl)sulfanyl-1-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethanone
CID 2741604
3-(4-Chlorophenyl)sulfanyl-3-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
CID 2814923
1-[3-[[5-Chloro-4-[(4-chlorophenylthio)-(2,5-difluorophenyl)methyl]pyridin-2-yl]amino]propyl]pyrrolidin-2-one
CID 23114749
(RS)-1-Benzenesulfonyl-4-[4-(3-chloro-5-trifluoromethyl-pyridin-2-yl)-piperazine-1-carbonyl]-3-cyclohexyl-imidazolidin-2-one
CID 25029292
(RS)-4-[4-(3-Chloro-5-trifluoromethyl-pyridin-2-yl)-piperazine-1-carbonyl]-3-phenyl-1-(2-trifluoromethyl-benzenesulfonyl)-imidazolidin-2-one
CID 25029766
(4S)-1-(benzenesulfonyl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-cyclohexylimidazolidin-2-one
CID 67141744
1-[2-[(3,5-Dichloro-2-pyridinyl)amino]-1-pyridin-4-ylethyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
CID 69692182
(4S)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one
CID 87285095

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)sulfanyl-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)sulfanyl-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione (CID 3787369) is 1-benzyl-3-(4-chlorophenyl)sulfanyl-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)sulfanyl-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)sulfanyl-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione is O=C1C(Sc2ccc(Cl)cc2)C(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)sulfanyl-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is PYDSJRWKLAAYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F3N4O2S/c28-19-6-8-20(9-7-19)39-23-22(25(37)36(26(23)38)16-17-4-2-1-3-5-17)34-10-12-35(13-11-34)24-21(29)14-18(15-33-24)27(30,31)32/h1-9,14-15,22-23H,10-13,16H2.
What are the key properties of 1-benzyl-3-(4-chlorophenyl)sulfanyl-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione?
1-benzyl-3-(4-chlorophenyl)sulfanyl-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 595.47 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)sulfanyl-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 3787369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).